(4E,12E)-16-hydroxy-3,14-dimethylcyclohexadeca-4,12-dien-1-one

C18H30O2 — CID 20640368

IUPAC(4E,12E)-16-hydroxy-3,14-dimethylcyclohexadeca-4,12-dien-1-one
SMILESCC1/C=C/CCCCCC/C=C/C(C)CC(O)C(=O)C1
InChIInChI=1S/C18H30O2/c1-15-11-9-7-5-3-4-6-8-10-12-16(2)14-18(20)17(19)13-15/h9-12,15-17,19H,3-8,13-14H2,1-2H3/b11-9+,12-10+
InChIKeyPSNGUFZXVUBQRW-WGDLNXRISA-N
MW278.44 g/mol
LogP4.44
Rot. Bonds

About (4E,12E)-16-hydroxy-3,14-dimethylcyclohexadeca-4,12-dien-1-one

(4E,12E)-16-hydroxy-3,14-dimethylcyclohexadeca-4,12-dien-1-one (PubChem CID 20640368) has the molecular formula C18H30O2 and a molecular weight of 278.44 g/mol. Its IUPAC name is (4E,12E)-16-hydroxy-3,14-dimethylcyclohexadeca-4,12-dien-1-one.

Molecular Properties

Compound Name(4E,12E)-16-hydroxy-3,14-dimethylcyclohexadeca-4,12-dien-1-one
PubChem CID20640368
Molecular FormulaC18H30O2
Molecular Weight278.44 g/mol
Exact Mass278.22
IUPAC Name(4E,12E)-16-hydroxy-3,14-dimethylcyclohexadeca-4,12-dien-1-one
SMILESCC1/C=C/CCCCCC/C=C/C(C)CC(O)C(=O)C1
InChIInChI=1S/C18H30O2/c1-15-11-9-7-5-3-4-6-8-10-12-16(2)14-18(20)17(19)13-15/h9-12,15-17,19H,3-8,13-14H2,1-2H3/b11-9+,12-10+
InChIKeyPSNGUFZXVUBQRW-WGDLNXRISA-N
XLogP4.44
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.44
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4E,12E)-16-hydroxy-3,14-dimethylcyclohexadeca-4,12-dien-1-one?
The IUPAC name of (4E,12E)-16-hydroxy-3,14-dimethylcyclohexadeca-4,12-dien-1-one (CID 20640368) is (4E,12E)-16-hydroxy-3,14-dimethylcyclohexadeca-4,12-dien-1-one.
What is the SMILES notation for (4E,12E)-16-hydroxy-3,14-dimethylcyclohexadeca-4,12-dien-1-one?
The canonical SMILES for (4E,12E)-16-hydroxy-3,14-dimethylcyclohexadeca-4,12-dien-1-one is CC1/C=C/CCCCCC/C=C/C(C)CC(O)C(=O)C1.
What is the InChIKey of (4E,12E)-16-hydroxy-3,14-dimethylcyclohexadeca-4,12-dien-1-one?
The InChIKey is PSNGUFZXVUBQRW-WGDLNXRISA-N. The full InChI is InChI=1S/C18H30O2/c1-15-11-9-7-5-3-4-6-8-10-12-16(2)14-18(20)17(19)13-15/h9-12,15-17,19H,3-8,13-14H2,1-2H3/b11-9+,12-10+.
What are the key properties of (4E,12E)-16-hydroxy-3,14-dimethylcyclohexadeca-4,12-dien-1-one?
(4E,12E)-16-hydroxy-3,14-dimethylcyclohexadeca-4,12-dien-1-one has a molecular weight of 278.44 g/mol, XLogP of 4.44, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,12E)-16-hydroxy-3,14-dimethylcyclohexadeca-4,12-dien-1-one is sourced from PubChem (CID 20640368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).