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API & reference standards

Lycopene

Lycopene is listed in the API and reference-standard collection. Its represented structure has formula C40H56 and a calculated molecular weight of 536.89 g/mol.

2D chemical structure

( E ) ( E ) ( E ) ( E ) ( E ) ( E ) ( E ) ( E ) ( E ) ( E ) ( E )

Chemical identity

Catalog name
Lycopene
Common name
Lycopene
Chemical name
(6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E)-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,8,10,12,14,16,18,20,22,24,26,30-tridecaene
CAS
Not available
SMILES
CC(C)=CCC/C(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C=C(\C)CCC=C(C)C
InChI
InChI=1S/C40H56/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,15-22,25-32H,13-14,23-24H2,1-10H3/b12-11+,25-15+,26-16+,31-17+,32-18+,35-21+,36-22+,37-27+,38-28+,39-29+,40-30+
InChIKey
OAIJSZIZWZSQBC-GYZMGTAESA-N

Record ID: Ab02bc9136fd0

Computed properties

C40H56 Molecular formula
536.888 g/molMolecular weight
536.4382 DaMonoisotopic exact mass
0 ŲTopological polar surface area
12.938 Calculated LogP (Wildman–Crippen)
185.572 cm³/molMolar refractivity (Wildman–Crippen)
0 countHydrogen-bond acceptors
0 countHydrogen-bond donors

Descriptors are calculated from the displayed SMILES. Calculated LogP is not a measured partition coefficient or a pH-specific LogD.

Molecular descriptor profile

Descriptor radar

Mol. weight LogP TPSA HBA HBD Rotatable 25 50 75 100

Structural feature counts

0 5 10 15 Count H-bond acceptors H-bond donors Rotatable bonds Rings Aromatic rings Stereo centers

Element composition

C H 0 15 30 45 Number of atoms

Radar scale: 0–100 percentile within 25,771 distinct represented structures in this release, using the midpoint rank for ties. Larger values indicate a higher descriptor rank, not greater safety or toxicity. Element counts include hydrogen and combine isotopes under each element.

Radar values and percentile reference
DescriptorValuePercentile
Molecular weight536.88888.27
Calculated LogP (Wildman–Crippen)12.93899.82
Topological polar surface area00.50
Hydrogen-bond acceptors00.47
Hydrogen-bond donors011.28
Rotatable bonds (strict)1697.34

Complete molecular descriptors

PropertyCalculated valueUnit / type
Molecular formulaC40H56dimensionless
Molecular weight536.888g/mol
Monoisotopic exact mass536.4382Da
Topological polar surface area0Ų
Calculated LogP (Wildman–Crippen)12.938dimensionless
Molar refractivity (Wildman–Crippen)185.572cm³/mol
Hydrogen-bond acceptors0count
Hydrogen-bond donors0count
Rotatable bonds (strict)16count
Heavy atoms40count
Heteroatoms0count
Rings0count
Aromatic rings0count
Aliphatic rings0count
Saturated rings0count
Aromatic heterocycles0count
Aliphatic heterocycles0count
Saturated heterocycles0count
Aromatic carbocycles0count
Aliphatic carbocycles0count
Fraction of sp³ carbon atoms0.35fraction
Formal charge0e
Disconnected components1count
Isotopically specified atoms0count
Potential atom stereocenters0count
Unspecified atom stereocenters0count
Spiro atoms0count
Bridgehead atoms0count
Labute approximate surface area248.0072Ų
Valence electrons216count
Radical electrons0count
Bertz complexity1,048.2835index
Balaban J4.7024index

Ring categories overlap and should not be summed. No toxicity result, PDE, HBEL or acceptable intake is inferred from these descriptors.

Toxicological services and resources for Lycopene

PDE, HBEL and impurity assessment for Lycopene

For a substance-specific assessment, request a PDE report for Lycopene or explore HBEL derivation for Lycopene. These services address exposure limits using toxicological evidence and the intended use of the substance.

For pharmaceutical development, explore prediction of degradation products of Lycopene and qualification of impurities related to Lycopene.

Related Altox services and technical resources

Identity sources and calculation method

Identifiers originate from the source catalogues and available public identity records. InChI and InChIKey on this page are generated from the displayed SMILES. RDKit validation checks the molecular representation; it does not independently verify every catalogue assignment.

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