5-[(3E,7E)-4,8-dimethyltrideca-3,7,11-trien-2-yl]-4-hydroxy-2-methoxy-6-methylcyclohex-2-en-1-one

C23H36O3 — CID 140663612

IUPAC5-[(3E,7E)-4,8-dimethyltrideca-3,7,11-trien-2-yl]-4-hydroxy-2-methoxy-6-methylcyclohex-2-en-1-one
SMILESCC=CCC/C(C)=C/CC/C(C)=C/C(C)C1C(O)C=C(OC)C(=O)C1C
InChIInChI=1S/C23H36O3/c1-7-8-9-11-16(2)12-10-13-17(3)14-18(4)22-19(5)23(25)21(26-6)15-20(22)24/h7-8,12,14-15,18-20,22,24H,9-11,13H2,1-6H3/b8-7?,16-12+,17-14+
InChIKeyWGHPXOJHAVTCCO-WZABYPKRSA-N
MW360.54 g/mol
LogP5.38
Rot. Bonds9

About 5-[(3E,7E)-4,8-dimethyltrideca-3,7,11-trien-2-yl]-4-hydroxy-2-methoxy-6-methylcyclohex-2-en-1-one

5-[(3E,7E)-4,8-dimethyltrideca-3,7,11-trien-2-yl]-4-hydroxy-2-methoxy-6-methylcyclohex-2-en-1-one (PubChem CID 140663612) has the molecular formula C23H36O3 and a molecular weight of 360.54 g/mol. Its IUPAC name is 5-[(3E,7E)-4,8-dimethyltrideca-3,7,11-trien-2-yl]-4-hydroxy-2-methoxy-6-methylcyclohex-2-en-1-one.

Molecular Properties

Compound Name5-[(3E,7E)-4,8-dimethyltrideca-3,7,11-trien-2-yl]-4-hydroxy-2-methoxy-6-methylcyclohex-2-en-1-one
PubChem CID140663612
Molecular FormulaC23H36O3
Molecular Weight360.54 g/mol
Exact Mass360.27
IUPAC Name5-[(3E,7E)-4,8-dimethyltrideca-3,7,11-trien-2-yl]-4-hydroxy-2-methoxy-6-methylcyclohex-2-en-1-one
SMILESCC=CCC/C(C)=C/CC/C(C)=C/C(C)C1C(O)C=C(OC)C(=O)C1C
InChIInChI=1S/C23H36O3/c1-7-8-9-11-16(2)12-10-13-17(3)14-18(4)22-19(5)23(25)21(26-6)15-20(22)24/h7-8,12,14-15,18-20,22,24H,9-11,13H2,1-6H3/b8-7?,16-12+,17-14+
InChIKeyWGHPXOJHAVTCCO-WZABYPKRSA-N
XLogP5.38
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.54
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 5-[(3E,7E)-4,8-dimethyltrideca-3,7,11-trien-2-yl]-4-hydroxy-2-methoxy-6-methylcyclohex-2-en-1-one?
The IUPAC name of 5-[(3E,7E)-4,8-dimethyltrideca-3,7,11-trien-2-yl]-4-hydroxy-2-methoxy-6-methylcyclohex-2-en-1-one (CID 140663612) is 5-[(3E,7E)-4,8-dimethyltrideca-3,7,11-trien-2-yl]-4-hydroxy-2-methoxy-6-methylcyclohex-2-en-1-one.
What is the SMILES notation for 5-[(3E,7E)-4,8-dimethyltrideca-3,7,11-trien-2-yl]-4-hydroxy-2-methoxy-6-methylcyclohex-2-en-1-one?
The canonical SMILES for 5-[(3E,7E)-4,8-dimethyltrideca-3,7,11-trien-2-yl]-4-hydroxy-2-methoxy-6-methylcyclohex-2-en-1-one is CC=CCC/C(C)=C/CC/C(C)=C/C(C)C1C(O)C=C(OC)C(=O)C1C.
What is the InChIKey of 5-[(3E,7E)-4,8-dimethyltrideca-3,7,11-trien-2-yl]-4-hydroxy-2-methoxy-6-methylcyclohex-2-en-1-one?
The InChIKey is WGHPXOJHAVTCCO-WZABYPKRSA-N. The full InChI is InChI=1S/C23H36O3/c1-7-8-9-11-16(2)12-10-13-17(3)14-18(4)22-19(5)23(25)21(26-6)15-20(22)24/h7-8,12,14-15,18-20,22,24H,9-11,13H2,1-6H3/b8-7?,16-12+,17-14+.
What are the key properties of 5-[(3E,7E)-4,8-dimethyltrideca-3,7,11-trien-2-yl]-4-hydroxy-2-methoxy-6-methylcyclohex-2-en-1-one?
5-[(3E,7E)-4,8-dimethyltrideca-3,7,11-trien-2-yl]-4-hydroxy-2-methoxy-6-methylcyclohex-2-en-1-one has a molecular weight of 360.54 g/mol, XLogP of 5.38, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3E,7E)-4,8-dimethyltrideca-3,7,11-trien-2-yl]-4-hydroxy-2-methoxy-6-methylcyclohex-2-en-1-one is sourced from PubChem (CID 140663612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).