4-(13-hydroxy-3,7,12-trimethyltrideca-1,3,5,7,9,11-hexaenyl)-3,5,5-trimethylcyclohex-3-en-1-ol

C25H36O2 — CID 74956390

IUPAC4-(13-hydroxy-3,7,12-trimethyltrideca-1,3,5,7,9,11-hexaenyl)-3,5,5-trimethylcyclohex-3-en-1-ol
SMILESCC(C=CC=C(C)C=CC1=C(C)CC(O)CC1(C)C)=CC=CC=C(C)CO
InChIInChI=1S/C25H36O2/c1-19(10-7-8-11-21(3)18-26)12-9-13-20(2)14-15-24-22(4)16-23(27)17-25(24,5)6/h7-15,23,26-27H,16-18H2,1-6H3
InChIKeyXVQDCCGQSOTQBN-UHFFFAOYSA-N
MW368.56 g/mol
LogP5.98
Rot. Bonds7

About 4-(13-hydroxy-3,7,12-trimethyltrideca-1,3,5,7,9,11-hexaenyl)-3,5,5-trimethylcyclohex-3-en-1-ol

4-(13-hydroxy-3,7,12-trimethyltrideca-1,3,5,7,9,11-hexaenyl)-3,5,5-trimethylcyclohex-3-en-1-ol (PubChem CID 74956390) has the molecular formula C25H36O2 and a molecular weight of 368.56 g/mol. Its IUPAC name is 4-(13-hydroxy-3,7,12-trimethyltrideca-1,3,5,7,9,11-hexaenyl)-3,5,5-trimethylcyclohex-3-en-1-ol.

Molecular Properties

Compound Name4-(13-hydroxy-3,7,12-trimethyltrideca-1,3,5,7,9,11-hexaenyl)-3,5,5-trimethylcyclohex-3-en-1-ol
PubChem CID74956390
Molecular FormulaC25H36O2
Molecular Weight368.56 g/mol
Exact Mass368.27
IUPAC Name4-(13-hydroxy-3,7,12-trimethyltrideca-1,3,5,7,9,11-hexaenyl)-3,5,5-trimethylcyclohex-3-en-1-ol
SMILESCC(C=CC=C(C)C=CC1=C(C)CC(O)CC1(C)C)=CC=CC=C(C)CO
InChIInChI=1S/C25H36O2/c1-19(10-7-8-11-21(3)18-26)12-9-13-20(2)14-15-24-22(4)16-23(27)17-25(24,5)6/h7-15,23,26-27H,16-18H2,1-6H3
InChIKeyXVQDCCGQSOTQBN-UHFFFAOYSA-N
XLogP5.98
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.56
LogP ≤ 55.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(13-hydroxy-3,7,12-trimethyltrideca-1,3,5,7,9,11-hexaenyl)-3,5,5-trimethylcyclohex-3-en-1-ol?
The IUPAC name of 4-(13-hydroxy-3,7,12-trimethyltrideca-1,3,5,7,9,11-hexaenyl)-3,5,5-trimethylcyclohex-3-en-1-ol (CID 74956390) is 4-(13-hydroxy-3,7,12-trimethyltrideca-1,3,5,7,9,11-hexaenyl)-3,5,5-trimethylcyclohex-3-en-1-ol.
What is the SMILES notation for 4-(13-hydroxy-3,7,12-trimethyltrideca-1,3,5,7,9,11-hexaenyl)-3,5,5-trimethylcyclohex-3-en-1-ol?
The canonical SMILES for 4-(13-hydroxy-3,7,12-trimethyltrideca-1,3,5,7,9,11-hexaenyl)-3,5,5-trimethylcyclohex-3-en-1-ol is CC(C=CC=C(C)C=CC1=C(C)CC(O)CC1(C)C)=CC=CC=C(C)CO.
What is the InChIKey of 4-(13-hydroxy-3,7,12-trimethyltrideca-1,3,5,7,9,11-hexaenyl)-3,5,5-trimethylcyclohex-3-en-1-ol?
The InChIKey is XVQDCCGQSOTQBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36O2/c1-19(10-7-8-11-21(3)18-26)12-9-13-20(2)14-15-24-22(4)16-23(27)17-25(24,5)6/h7-15,23,26-27H,16-18H2,1-6H3.
What are the key properties of 4-(13-hydroxy-3,7,12-trimethyltrideca-1,3,5,7,9,11-hexaenyl)-3,5,5-trimethylcyclohex-3-en-1-ol?
4-(13-hydroxy-3,7,12-trimethyltrideca-1,3,5,7,9,11-hexaenyl)-3,5,5-trimethylcyclohex-3-en-1-ol has a molecular weight of 368.56 g/mol, XLogP of 5.98, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(13-hydroxy-3,7,12-trimethyltrideca-1,3,5,7,9,11-hexaenyl)-3,5,5-trimethylcyclohex-3-en-1-ol is sourced from PubChem (CID 74956390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).