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

C26H40O4 — CID 167298260

IUPAC5-[(2E,6E,9Z,10Z)-9-ethylidene-3,7-dimethyltrideca-2,6,10-trienyl]-4-hydroxy-2,3-dimethoxy-6-methylcyclohex-2-en-1-one
SMILESC/C=C(\C=C/CC)C/C(C)=C/CC/C(C)=C/CC1C(C)C(=O)C(OC)=C(OC)C1O
InChIInChI=1S/C26H40O4/c1-8-10-14-21(9-2)17-19(4)13-11-12-18(3)15-16-22-20(5)23(27)25(29-6)26(30-7)24(22)28/h9-10,13-15,20,22,24,28H,8,11-12,16-17H2,1-7H3/b14-10-,18-15+,19-13+,21-9+
InChIKeyULRICJGGUJGPCU-MHXQZRRSSA-N
MW416.60 g/mol
LogP6.05
Rot. Bonds11

About 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

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 (PubChem CID 167298260) has the molecular formula C26H40O4 and a molecular weight of 416.60 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[(2E,6E,9Z,10Z)-9-ethylidene-3,7-dimethyltrideca-2,6,10-trienyl]-4-hydroxy-2,3-dimethoxy-6-methylcyclohex-2-en-1-one
PubChem CID167298260
Molecular FormulaC26H40O4
Molecular Weight416.60 g/mol
Exact Mass416.29
IUPAC Name5-[(2E,6E,9Z,10Z)-9-ethylidene-3,7-dimethyltrideca-2,6,10-trienyl]-4-hydroxy-2,3-dimethoxy-6-methylcyclohex-2-en-1-one
SMILESC/C=C(\C=C/CC)C/C(C)=C/CC/C(C)=C/CC1C(C)C(=O)C(OC)=C(OC)C1O
InChIInChI=1S/C26H40O4/c1-8-10-14-21(9-2)17-19(4)13-11-12-18(3)15-16-22-20(5)23(27)25(29-6)26(30-7)24(22)28/h9-10,13-15,20,22,24,28H,8,11-12,16-17H2,1-7H3/b14-10-,18-15+,19-13+,21-9+
InChIKeyULRICJGGUJGPCU-MHXQZRRSSA-N
XLogP6.05
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.60
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

4-hydroxy-5-(11-hydroxy-3,7,11-trimethyldodeca-2,6-dienyl)-2,3-dimethoxy-6-methylcyclohex-2-en-1-one
CID 66794142
4-hydroxy-2,3-dimethoxy-6-methyl-5-[(E)-3-methyl-5-oxohept-2-enyl]cyclohex-2-en-1-one
CID 90163164
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
5-(4,8-dimethyltrideca-3,7,11-trien-2-yl)-4-hydroxy-2,3-dimethoxy-6-methylcyclohex-2-en-1-one
CID 66824434
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
[(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
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
[3,4-dimethoxy-6-[(2E,6E)-11-methoxy-3,7,11-trimethyldodeca-2,6-dienyl]-5-methyl-2-oxocyclohex-3-en-1-yl] acetate
CID 145001962
[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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C/C=C(\C=C/CC)C/C(C)=C/CC/C(C)=C/CC1C(C)C(=O)C(OC)=C(OC)C1O.
What is the InChIKey of 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?
The InChIKey is ULRICJGGUJGPCU-MHXQZRRSSA-N. The full InChI is InChI=1S/C26H40O4/c1-8-10-14-21(9-2)17-19(4)13-11-12-18(3)15-16-22-20(5)23(27)25(29-6)26(30-7)24(22)28/h9-10,13-15,20,22,24,28H,8,11-12,16-17H2,1-7H3/b14-10-,18-15+,19-13+,21-9+.
What are the key properties of 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?
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 has a molecular weight of 416.60 g/mol, XLogP of 6.05, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 167298260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).