4-hydroxy-2-methoxy-3,6-dimethyl-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-one

C24H38O3 — CID 71114015

IUPAC4-hydroxy-2-methoxy-3,6-dimethyl-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-one
SMILESCOC1=C(C)C(O)C(C/C=C(\C)CC/C=C(\C)CCC=C(C)C)C(C)C1=O
InChIInChI=1S/C24H38O3/c1-16(2)10-8-11-17(3)12-9-13-18(4)14-15-21-19(5)23(26)24(27-7)20(6)22(21)25/h10,12,14,19,21-22,25H,8-9,11,13,15H2,1-7H3/b17-12+,18-14+
InChIKeyWDJXKRIVFALPNW-NXGXIAAHSA-N
MW374.57 g/mol
LogP5.91
Rot. Bonds9

About 4-hydroxy-2-methoxy-3,6-dimethyl-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-one

4-hydroxy-2-methoxy-3,6-dimethyl-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-one (PubChem CID 71114015) has the molecular formula C24H38O3 and a molecular weight of 374.57 g/mol. Its IUPAC name is 4-hydroxy-2-methoxy-3,6-dimethyl-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-one.

Molecular Properties

Compound Name4-hydroxy-2-methoxy-3,6-dimethyl-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-one
PubChem CID71114015
Molecular FormulaC24H38O3
Molecular Weight374.57 g/mol
Exact Mass374.28
IUPAC Name4-hydroxy-2-methoxy-3,6-dimethyl-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-one
SMILESCOC1=C(C)C(O)C(C/C=C(\C)CC/C=C(\C)CCC=C(C)C)C(C)C1=O
InChIInChI=1S/C24H38O3/c1-16(2)10-8-11-17(3)12-9-13-18(4)14-15-21-19(5)23(26)24(27-7)20(6)22(21)25/h10,12,14,19,21-22,25H,8-9,11,13,15H2,1-7H3/b17-12+,18-14+
InChIKeyWDJXKRIVFALPNW-NXGXIAAHSA-N
XLogP5.91
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.57
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-hydroxy-2-methoxy-3,6-dimethyl-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-one with MolForge

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Related Compounds

5-(7-ethenyl-3,11-dimethyldodeca-2,6,10-trienyl)-4-hydroxy-2-methoxy-3,6-dimethylcyclohex-2-en-1-one
CID 123999652
(4S,5S,6S)-3-(3-aminopropylamino)-4-hydroxy-2-methoxy-6-methyl-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-one
CID 130357896
4-hydroxy-5-(11-hydroxy-3,7,11-trimethyldodeca-2,6-dienyl)-2,3-dimethoxy-6-methylcyclohex-2-en-1-one
CID 66794142
5-[(2E,6E,9Z,10Z)-9-ethylidene-3,7-dimethyltrideca-2,6,10-trienyl]-4-hydroxy-2,3-dimethoxy-6-methylcyclohex-2-en-1-one
CID 167298260
4-hydroxy-2-methoxy-6-methyl-5-[(E)-3-methylpent-2-enyl]-3-methylsulfanylcyclohex-2-en-1-one
CID 163592136
(4S,5S,6S)-3-(dimethylamino)-6-ethyl-4-hydroxy-2-methoxy-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-one
CID 130357939
[(1R,5R,6R)-6-[(9S)-9-hydroxy-3,7,11-trimethyldodeca-2,6,10-trienyl]-2,3-dimethoxy-5-methyl-4-oxocyclohex-2-en-1-yl] acetate
CID 156580334
[3-chloro-4-methoxy-5-methyl-2-oxo-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-3-en-1-yl] acetate
CID 118674734
4-hydroxy-2,3-dimethoxy-6-methyl-5-[(E)-3-methyl-5-oxohept-2-enyl]cyclohex-2-en-1-one
CID 90163164
[6-[3,7-dimethyl-8-(4-methyl-5-oxooxolan-2-yl)octa-2,6-dienyl]-2,3-dimethoxy-5-methyl-4-oxocyclohex-2-en-1-yl] acetate
CID 75984296
2-methoxy-6-methyl-3-phenylmethoxy-5-(3,7,11-trimethyldodeca-2,6,10-trienyl)cyclohex-2-ene-1,4-diol
CID 123956700
(2R,3S)-2-methyl-3-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]-2,3-dihydronaphthalene-1,4-dione
CID 6604337

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-2-methoxy-3,6-dimethyl-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-one?
The IUPAC name of 4-hydroxy-2-methoxy-3,6-dimethyl-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-one (CID 71114015) is 4-hydroxy-2-methoxy-3,6-dimethyl-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-one.
What is the SMILES notation for 4-hydroxy-2-methoxy-3,6-dimethyl-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-one?
The canonical SMILES for 4-hydroxy-2-methoxy-3,6-dimethyl-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-one is COC1=C(C)C(O)C(C/C=C(\C)CC/C=C(\C)CCC=C(C)C)C(C)C1=O.
What is the InChIKey of 4-hydroxy-2-methoxy-3,6-dimethyl-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-one?
The InChIKey is WDJXKRIVFALPNW-NXGXIAAHSA-N. The full InChI is InChI=1S/C24H38O3/c1-16(2)10-8-11-17(3)12-9-13-18(4)14-15-21-19(5)23(26)24(27-7)20(6)22(21)25/h10,12,14,19,21-22,25H,8-9,11,13,15H2,1-7H3/b17-12+,18-14+.
What are the key properties of 4-hydroxy-2-methoxy-3,6-dimethyl-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-one?
4-hydroxy-2-methoxy-3,6-dimethyl-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-one has a molecular weight of 374.57 g/mol, XLogP of 5.91, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-2-methoxy-3,6-dimethyl-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-one is sourced from PubChem (CID 71114015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).