4-[(3E,5E,7E,9E,11E)-15-hydroxy-3,7,12-trimethylpentadeca-3,5,7,9,11-pentaen-1-ynyl]-3,5,5-trimethylcyclohex-3-en-1-ol

C27H38O2 — CID 131752385

IUPAC4-[(3E,5E,7E,9E,11E)-15-hydroxy-3,7,12-trimethylpentadeca-3,5,7,9,11-pentaen-1-ynyl]-3,5,5-trimethylcyclohex-3-en-1-ol
SMILESCC1=C(C#C/C(C)=C/C=C/C(C)=C/C=C/C=C(\C)CCCO)C(C)(C)CC(O)C1
InChIInChI=1S/C27H38O2/c1-21(11-7-8-12-22(2)15-10-18-28)13-9-14-23(3)16-17-26-24(4)19-25(29)20-27(26,5)6/h7-9,11-14,25,28-29H,10,15,18-20H2,1-6H3/b8-7+,13-9+,21-11+,22-12+,23-14+
InChIKeyWBZDTPSENKZGHB-CVQMZNOGSA-N
MW394.60 g/mol
LogP6.21
Rot. Bonds7

About 4-[(3E,5E,7E,9E,11E)-15-hydroxy-3,7,12-trimethylpentadeca-3,5,7,9,11-pentaen-1-ynyl]-3,5,5-trimethylcyclohex-3-en-1-ol

4-[(3E,5E,7E,9E,11E)-15-hydroxy-3,7,12-trimethylpentadeca-3,5,7,9,11-pentaen-1-ynyl]-3,5,5-trimethylcyclohex-3-en-1-ol (PubChem CID 131752385) has the molecular formula C27H38O2 and a molecular weight of 394.60 g/mol. Its IUPAC name is 4-[(3E,5E,7E,9E,11E)-15-hydroxy-3,7,12-trimethylpentadeca-3,5,7,9,11-pentaen-1-ynyl]-3,5,5-trimethylcyclohex-3-en-1-ol.

Molecular Properties

Compound Name4-[(3E,5E,7E,9E,11E)-15-hydroxy-3,7,12-trimethylpentadeca-3,5,7,9,11-pentaen-1-ynyl]-3,5,5-trimethylcyclohex-3-en-1-ol
PubChem CID131752385
Molecular FormulaC27H38O2
Molecular Weight394.60 g/mol
Exact Mass394.29
IUPAC Name4-[(3E,5E,7E,9E,11E)-15-hydroxy-3,7,12-trimethylpentadeca-3,5,7,9,11-pentaen-1-ynyl]-3,5,5-trimethylcyclohex-3-en-1-ol
SMILESCC1=C(C#C/C(C)=C/C=C/C(C)=C/C=C/C=C(\C)CCCO)C(C)(C)CC(O)C1
InChIInChI=1S/C27H38O2/c1-21(11-7-8-12-22(2)15-10-18-28)13-9-14-23(3)16-17-26-24(4)19-25(29)20-27(26,5)6/h7-9,11-14,25,28-29H,10,15,18-20H2,1-6H3/b8-7+,13-9+,21-11+,22-12+,23-14+
InChIKeyWBZDTPSENKZGHB-CVQMZNOGSA-N
XLogP6.21
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.60
LogP ≤ 56.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-[(3E,5E,7E,9E,11E)-15-hydroxy-3,7,12-trimethylpentadeca-3,5,7,9,11-pentaen-1-ynyl]-3,5,5-trimethylcyclohex-3-en-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[(3E,5E,7E,9E,11E)-15-hydroxy-3,7,12-trimethylpentadeca-3,5,7,9,11-pentaen-1-ynyl]-3,5,5-trimethylcyclohex-3-en-1-ol?
The IUPAC name of 4-[(3E,5E,7E,9E,11E)-15-hydroxy-3,7,12-trimethylpentadeca-3,5,7,9,11-pentaen-1-ynyl]-3,5,5-trimethylcyclohex-3-en-1-ol (CID 131752385) is 4-[(3E,5E,7E,9E,11E)-15-hydroxy-3,7,12-trimethylpentadeca-3,5,7,9,11-pentaen-1-ynyl]-3,5,5-trimethylcyclohex-3-en-1-ol.
What is the SMILES notation for 4-[(3E,5E,7E,9E,11E)-15-hydroxy-3,7,12-trimethylpentadeca-3,5,7,9,11-pentaen-1-ynyl]-3,5,5-trimethylcyclohex-3-en-1-ol?
The canonical SMILES for 4-[(3E,5E,7E,9E,11E)-15-hydroxy-3,7,12-trimethylpentadeca-3,5,7,9,11-pentaen-1-ynyl]-3,5,5-trimethylcyclohex-3-en-1-ol is CC1=C(C#C/C(C)=C/C=C/C(C)=C/C=C/C=C(\C)CCCO)C(C)(C)CC(O)C1.
What is the InChIKey of 4-[(3E,5E,7E,9E,11E)-15-hydroxy-3,7,12-trimethylpentadeca-3,5,7,9,11-pentaen-1-ynyl]-3,5,5-trimethylcyclohex-3-en-1-ol?
The InChIKey is WBZDTPSENKZGHB-CVQMZNOGSA-N. The full InChI is InChI=1S/C27H38O2/c1-21(11-7-8-12-22(2)15-10-18-28)13-9-14-23(3)16-17-26-24(4)19-25(29)20-27(26,5)6/h7-9,11-14,25,28-29H,10,15,18-20H2,1-6H3/b8-7+,13-9+,21-11+,22-12+,23-14+.
What are the key properties of 4-[(3E,5E,7E,9E,11E)-15-hydroxy-3,7,12-trimethylpentadeca-3,5,7,9,11-pentaen-1-ynyl]-3,5,5-trimethylcyclohex-3-en-1-ol?
4-[(3E,5E,7E,9E,11E)-15-hydroxy-3,7,12-trimethylpentadeca-3,5,7,9,11-pentaen-1-ynyl]-3,5,5-trimethylcyclohex-3-en-1-ol has a molecular weight of 394.60 g/mol, XLogP of 6.21, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3E,5E,7E,9E,11E)-15-hydroxy-3,7,12-trimethylpentadeca-3,5,7,9,11-pentaen-1-ynyl]-3,5,5-trimethylcyclohex-3-en-1-ol is sourced from PubChem (CID 131752385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).