4-[(1E,3E,5E,7E,9E,11E,13E,15E)-16-hydroxy-3,7,12-trimethylhexadeca-1,3,5,7,9,11,13,15-octaenyl]-3,5,5-trimethylcyclohex-2-en-1-one

C28H36O2 — CID 87508618

IUPAC4-[(1E,3E,5E,7E,9E,11E,13E,15E)-16-hydroxy-3,7,12-trimethylhexadeca-1,3,5,7,9,11,13,15-octaenyl]-3,5,5-trimethylcyclohex-2-en-1-one
SMILESCC1=CC(=O)CC(C)(C)C1/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C/O
InChIInChI=1S/C28H36O2/c1-22(14-9-10-19-29)12-7-8-13-23(2)15-11-16-24(3)17-18-27-25(4)20-26(30)21-28(27,5)6/h7-20,27,29H,21H2,1-6H3/b8-7+,14-9+,15-11+,18-17+,19-10+,22-12+,23-13+,24-16+
InChIKeyUMDLXNQYXSYZMD-CIKWOXBRSA-N
MW404.59 g/mol
LogP7.68
Rot. Bonds8

About 4-[(1E,3E,5E,7E,9E,11E,13E,15E)-16-hydroxy-3,7,12-trimethylhexadeca-1,3,5,7,9,11,13,15-octaenyl]-3,5,5-trimethylcyclohex-2-en-1-one

4-[(1E,3E,5E,7E,9E,11E,13E,15E)-16-hydroxy-3,7,12-trimethylhexadeca-1,3,5,7,9,11,13,15-octaenyl]-3,5,5-trimethylcyclohex-2-en-1-one (PubChem CID 87508618) has the molecular formula C28H36O2 and a molecular weight of 404.59 g/mol. Its IUPAC name is 4-[(1E,3E,5E,7E,9E,11E,13E,15E)-16-hydroxy-3,7,12-trimethylhexadeca-1,3,5,7,9,11,13,15-octaenyl]-3,5,5-trimethylcyclohex-2-en-1-one.

Molecular Properties

Compound Name4-[(1E,3E,5E,7E,9E,11E,13E,15E)-16-hydroxy-3,7,12-trimethylhexadeca-1,3,5,7,9,11,13,15-octaenyl]-3,5,5-trimethylcyclohex-2-en-1-one
PubChem CID87508618
Molecular FormulaC28H36O2
Molecular Weight404.59 g/mol
Exact Mass404.27
IUPAC Name4-[(1E,3E,5E,7E,9E,11E,13E,15E)-16-hydroxy-3,7,12-trimethylhexadeca-1,3,5,7,9,11,13,15-octaenyl]-3,5,5-trimethylcyclohex-2-en-1-one
SMILESCC1=CC(=O)CC(C)(C)C1/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C/O
InChIInChI=1S/C28H36O2/c1-22(14-9-10-19-29)12-7-8-13-23(2)15-11-16-24(3)17-18-27-25(4)20-26(30)21-28(27,5)6/h7-20,27,29H,21H2,1-6H3/b8-7+,14-9+,15-11+,18-17+,19-10+,22-12+,23-13+,24-16+
InChIKeyUMDLXNQYXSYZMD-CIKWOXBRSA-N
XLogP7.68
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.59
LogP ≤ 57.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(1E,3E,5E,7E,9E,11E,13E,15E)-16-hydroxy-3,7,12-trimethylhexadeca-1,3,5,7,9,11,13,15-octaenyl]-3,5,5-trimethylcyclohex-2-en-1-one?
The IUPAC name of 4-[(1E,3E,5E,7E,9E,11E,13E,15E)-16-hydroxy-3,7,12-trimethylhexadeca-1,3,5,7,9,11,13,15-octaenyl]-3,5,5-trimethylcyclohex-2-en-1-one (CID 87508618) is 4-[(1E,3E,5E,7E,9E,11E,13E,15E)-16-hydroxy-3,7,12-trimethylhexadeca-1,3,5,7,9,11,13,15-octaenyl]-3,5,5-trimethylcyclohex-2-en-1-one.
What is the SMILES notation for 4-[(1E,3E,5E,7E,9E,11E,13E,15E)-16-hydroxy-3,7,12-trimethylhexadeca-1,3,5,7,9,11,13,15-octaenyl]-3,5,5-trimethylcyclohex-2-en-1-one?
The canonical SMILES for 4-[(1E,3E,5E,7E,9E,11E,13E,15E)-16-hydroxy-3,7,12-trimethylhexadeca-1,3,5,7,9,11,13,15-octaenyl]-3,5,5-trimethylcyclohex-2-en-1-one is CC1=CC(=O)CC(C)(C)C1/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C/O.
What is the InChIKey of 4-[(1E,3E,5E,7E,9E,11E,13E,15E)-16-hydroxy-3,7,12-trimethylhexadeca-1,3,5,7,9,11,13,15-octaenyl]-3,5,5-trimethylcyclohex-2-en-1-one?
The InChIKey is UMDLXNQYXSYZMD-CIKWOXBRSA-N. The full InChI is InChI=1S/C28H36O2/c1-22(14-9-10-19-29)12-7-8-13-23(2)15-11-16-24(3)17-18-27-25(4)20-26(30)21-28(27,5)6/h7-20,27,29H,21H2,1-6H3/b8-7+,14-9+,15-11+,18-17+,19-10+,22-12+,23-13+,24-16+.
What are the key properties of 4-[(1E,3E,5E,7E,9E,11E,13E,15E)-16-hydroxy-3,7,12-trimethylhexadeca-1,3,5,7,9,11,13,15-octaenyl]-3,5,5-trimethylcyclohex-2-en-1-one?
4-[(1E,3E,5E,7E,9E,11E,13E,15E)-16-hydroxy-3,7,12-trimethylhexadeca-1,3,5,7,9,11,13,15-octaenyl]-3,5,5-trimethylcyclohex-2-en-1-one has a molecular weight of 404.59 g/mol, XLogP of 7.68, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1E,3E,5E,7E,9E,11E,13E,15E)-16-hydroxy-3,7,12-trimethylhexadeca-1,3,5,7,9,11,13,15-octaenyl]-3,5,5-trimethylcyclohex-2-en-1-one is sourced from PubChem (CID 87508618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).