5-(7-ethenyl-3,11-dimethyldodeca-2,6,10-trienyl)-4-hydroxy-2-methoxy-3,6-dimethylcyclohex-2-en-1-one

C25H38O3 — CID 123999652

IUPAC5-(7-ethenyl-3,11-dimethyldodeca-2,6,10-trienyl)-4-hydroxy-2-methoxy-3,6-dimethylcyclohex-2-en-1-one
SMILESC=CC(=CCCC(C)=CCC1C(C)C(=O)C(OC)=C(C)C1O)CCC=C(C)C
InChIInChI=1S/C25H38O3/c1-8-21(13-9-11-17(2)3)14-10-12-18(4)15-16-22-19(5)24(27)25(28-7)20(6)23(22)26/h8,11,14-15,19,22-23,26H,1,9-10,12-13,16H2,2-7H3
InChIKeyLZJJLYZLKGCYCS-UHFFFAOYSA-N
MW386.58 g/mol
LogP6.08
Rot. Bonds10

About 5-(7-ethenyl-3,11-dimethyldodeca-2,6,10-trienyl)-4-hydroxy-2-methoxy-3,6-dimethylcyclohex-2-en-1-one

5-(7-ethenyl-3,11-dimethyldodeca-2,6,10-trienyl)-4-hydroxy-2-methoxy-3,6-dimethylcyclohex-2-en-1-one (PubChem CID 123999652) has the molecular formula C25H38O3 and a molecular weight of 386.58 g/mol. Its IUPAC name is 5-(7-ethenyl-3,11-dimethyldodeca-2,6,10-trienyl)-4-hydroxy-2-methoxy-3,6-dimethylcyclohex-2-en-1-one.

Molecular Properties

Compound Name5-(7-ethenyl-3,11-dimethyldodeca-2,6,10-trienyl)-4-hydroxy-2-methoxy-3,6-dimethylcyclohex-2-en-1-one
PubChem CID123999652
Molecular FormulaC25H38O3
Molecular Weight386.58 g/mol
Exact Mass386.28
IUPAC Name5-(7-ethenyl-3,11-dimethyldodeca-2,6,10-trienyl)-4-hydroxy-2-methoxy-3,6-dimethylcyclohex-2-en-1-one
SMILESC=CC(=CCCC(C)=CCC1C(C)C(=O)C(OC)=C(C)C1O)CCC=C(C)C
InChIInChI=1S/C25H38O3/c1-8-21(13-9-11-17(2)3)14-10-12-18(4)15-16-22-19(5)24(27)25(28-7)20(6)23(22)26/h8,11,14-15,19,22-23,26H,1,9-10,12-13,16H2,2-7H3
InChIKeyLZJJLYZLKGCYCS-UHFFFAOYSA-N
XLogP6.08
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.58
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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
(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
(6Z,10E,14E,18E)-6-ethenyl-2,10,15,19,23-pentamethyltetracosa-2,6,10,14,18,22-hexaene
CID 101345792
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
4-hydroxy-2,3-dimethoxy-6-methyl-5-[(E)-3-methyl-5-oxohept-2-enyl]cyclohex-2-en-1-one
CID 90163164
[(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
2,3-dimethoxy-5-(113C)methyl-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohexa-2,5-diene-1,4-dione
CID 10596392
(6R)-3,4,4-trimethoxy-5-methyl-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-one
CID 118674660

Frequently Asked Questions

What is the IUPAC name of 5-(7-ethenyl-3,11-dimethyldodeca-2,6,10-trienyl)-4-hydroxy-2-methoxy-3,6-dimethylcyclohex-2-en-1-one?
The IUPAC name of 5-(7-ethenyl-3,11-dimethyldodeca-2,6,10-trienyl)-4-hydroxy-2-methoxy-3,6-dimethylcyclohex-2-en-1-one (CID 123999652) is 5-(7-ethenyl-3,11-dimethyldodeca-2,6,10-trienyl)-4-hydroxy-2-methoxy-3,6-dimethylcyclohex-2-en-1-one.
What is the SMILES notation for 5-(7-ethenyl-3,11-dimethyldodeca-2,6,10-trienyl)-4-hydroxy-2-methoxy-3,6-dimethylcyclohex-2-en-1-one?
The canonical SMILES for 5-(7-ethenyl-3,11-dimethyldodeca-2,6,10-trienyl)-4-hydroxy-2-methoxy-3,6-dimethylcyclohex-2-en-1-one is C=CC(=CCCC(C)=CCC1C(C)C(=O)C(OC)=C(C)C1O)CCC=C(C)C.
What is the InChIKey of 5-(7-ethenyl-3,11-dimethyldodeca-2,6,10-trienyl)-4-hydroxy-2-methoxy-3,6-dimethylcyclohex-2-en-1-one?
The InChIKey is LZJJLYZLKGCYCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38O3/c1-8-21(13-9-11-17(2)3)14-10-12-18(4)15-16-22-19(5)24(27)25(28-7)20(6)23(22)26/h8,11,14-15,19,22-23,26H,1,9-10,12-13,16H2,2-7H3.
What are the key properties of 5-(7-ethenyl-3,11-dimethyldodeca-2,6,10-trienyl)-4-hydroxy-2-methoxy-3,6-dimethylcyclohex-2-en-1-one?
5-(7-ethenyl-3,11-dimethyldodeca-2,6,10-trienyl)-4-hydroxy-2-methoxy-3,6-dimethylcyclohex-2-en-1-one has a molecular weight of 386.58 g/mol, XLogP of 6.08, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(7-ethenyl-3,11-dimethyldodeca-2,6,10-trienyl)-4-hydroxy-2-methoxy-3,6-dimethylcyclohex-2-en-1-one is sourced from PubChem (CID 123999652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).