Pharmaceutical impurity

Pinene impurity 2

Pinene impurity 2 is listed in the pharmaceutical impurity collection under CAS 674819-49-9. Its represented structure has formula C15H24 and a calculated molecular weight of 204.36 g/mol.

2D chemical structure

Chemical identity

Catalog name: Pinene impurity 2
Common name: Pinene impurity 2
Chemical name: (1S,2R,4R)-1-ethenyl-1-methyl-2,4-bis(prop-1-en-2-yl)cyclohexane
CAS: 674819-49-9
SMILES: C=C[C@]1(C)CC[C@@H](C(=C)C)C[C@@H]1C(=C)C
InChI: InChI=1S/C15H24/c1-7-15(6)9-8-13(11(2)3)10-14(15)12(4)5/h7,13-14H,1-2,4,8-10H2,3,5-6H3/t13-,14-,15-/m1/s1
InChIKey: OPFTUNCRGUEPRZ-RBSFLKMASA-N
Associated API: Pinene

Record ID: A6aded8725ff0

Computed properties

C15H24 Molecular formula

204.357 g/molMolecular weight

204.1878 DaMonoisotopic exact mass

0 Å²Topological polar surface area

4.7472 Calculated LogP (Wildman–Crippen)

68.763 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

Structural feature counts

Element composition

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

Descriptor	Value	Percentile
Molecular weight	204.357	18.57
Calculated LogP (Wildman–Crippen)	4.7472	87.42
Topological polar surface area	0	0.50
Hydrogen-bond acceptors	0	0.47
Hydrogen-bond donors	0	11.28
Rotatable bonds (strict)	3	37.08

Complete molecular descriptors

Property	Calculated value	Unit / type
Molecular formula	C15H24	dimensionless
Molecular weight	204.357	g/mol
Monoisotopic exact mass	204.1878	Da
Topological polar surface area	0	Å²
Calculated LogP (Wildman–Crippen)	4.7472	dimensionless
Molar refractivity (Wildman–Crippen)	68.763	cm³/mol
Hydrogen-bond acceptors	0	count
Hydrogen-bond donors	0	count
Rotatable bonds (strict)	3	count
Heavy atoms	15	count
Heteroatoms	0	count
Rings	1	count
Aromatic rings	0	count
Aliphatic rings	1	count
Saturated rings	1	count
Aromatic heterocycles	0	count
Aliphatic heterocycles	0	count
Saturated heterocycles	0	count
Aromatic carbocycles	0	count
Aliphatic carbocycles	1	count
Fraction of sp³ carbon atoms	0.6	fraction
Formal charge	0	e
Disconnected components	1	count
Isotopically specified atoms	0	count
Potential atom stereocenters	3	count
Unspecified atom stereocenters	0	count
Spiro atoms	0	count
Bridgehead atoms	0	count
Labute approximate surface area	94.7738	Å²
Valence electrons	84	count
Radical electrons	0	count
Bertz complexity	284.4134	index
Balaban J	2.8753	index

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 Pinene impurity 2

Qualification and safety assessment of Pinene impurity 2

Explore toxicological qualification of Pinene impurity 2 and ICH M7 mutagenic impurity assessment of Pinene impurity 2 for evaluation of this impurity in its pharmaceutical context.

Where data gaps need to be addressed, resources include read-across assessment for Pinene impurity 2 and acceptable intake and limit justification for Pinene impurity 2. The relevant approach depends on the available evidence, exposure and duration of use.

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.

Discuss an assessment for Pinene impurity 2

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