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

C24H38O4 — CID 66824434

IUPAC5-(4,8-dimethyltrideca-3,7,11-trien-2-yl)-4-hydroxy-2,3-dimethoxy-6-methylcyclohex-2-en-1-one
SMILESCC=CCCC(C)=CCCC(C)=CC(C)C1C(C)C(=O)C(OC)=C(OC)C1O
InChIInChI=1S/C24H38O4/c1-8-9-10-12-16(2)13-11-14-17(3)15-18(4)20-19(5)21(25)23(27-6)24(28-7)22(20)26/h8-9,13,15,18-20,22,26H,10-12,14H2,1-7H3
InChIKeyOPDUXLQWRISKJY-UHFFFAOYSA-N
MW390.56 g/mol
LogP5.35
Rot. Bonds10

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

5-(4,8-dimethyltrideca-3,7,11-trien-2-yl)-4-hydroxy-2,3-dimethoxy-6-methylcyclohex-2-en-1-one (PubChem CID 66824434) has the molecular formula C24H38O4 and a molecular weight of 390.56 g/mol. Its IUPAC name is 5-(4,8-dimethyltrideca-3,7,11-trien-2-yl)-4-hydroxy-2,3-dimethoxy-6-methylcyclohex-2-en-1-one.

Molecular Properties

Compound Name5-(4,8-dimethyltrideca-3,7,11-trien-2-yl)-4-hydroxy-2,3-dimethoxy-6-methylcyclohex-2-en-1-one
PubChem CID66824434
Molecular FormulaC24H38O4
Molecular Weight390.56 g/mol
Exact Mass390.28
IUPAC Name5-(4,8-dimethyltrideca-3,7,11-trien-2-yl)-4-hydroxy-2,3-dimethoxy-6-methylcyclohex-2-en-1-one
SMILESCC=CCCC(C)=CCCC(C)=CC(C)C1C(C)C(=O)C(OC)=C(OC)C1O
InChIInChI=1S/C24H38O4/c1-8-9-10-12-16(2)13-11-14-17(3)15-18(4)20-19(5)21(25)23(27-6)24(28-7)22(20)26/h8-9,13,15,18-20,22,26H,10-12,14H2,1-7H3
InChIKeyOPDUXLQWRISKJY-UHFFFAOYSA-N
XLogP5.35
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.56
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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-5-(11-hydroxy-3,7,11-trimethyldodeca-2,6-dienyl)-2,3-dimethoxy-6-methylcyclohex-2-en-1-one
CID 66794142
[(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-3,6-dimethyl-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-one
CID 71114015
methyl 3-(4,8-dimethyltrideca-3,7,11-trien-2-ylamino)-4-methoxybenzoate
CID 68708757
(2Z,6E,10E,14E,18E,22Z)-6,10,15,19-tetramethyltetracosa-2,6,10,14,18,22-hexaene
CID 102073218
2-methoxy-3,6-dimethyl-5-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]cyclohexa-2,5-diene-1,4-dione
CID 24768886
4-hydroxy-2,3-dimethoxy-6-methyl-5-[(E)-3-methyl-5-oxohept-2-enyl]cyclohex-2-en-1-one
CID 90163164
(2Z,6E,10E)-1-chloro-3-(dimethoxymethyl)-7-methyldodeca-2,6,10-triene
CID 19844970
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
[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
(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

Frequently Asked Questions

What is the IUPAC name of 5-(4,8-dimethyltrideca-3,7,11-trien-2-yl)-4-hydroxy-2,3-dimethoxy-6-methylcyclohex-2-en-1-one?
The IUPAC name of 5-(4,8-dimethyltrideca-3,7,11-trien-2-yl)-4-hydroxy-2,3-dimethoxy-6-methylcyclohex-2-en-1-one (CID 66824434) is 5-(4,8-dimethyltrideca-3,7,11-trien-2-yl)-4-hydroxy-2,3-dimethoxy-6-methylcyclohex-2-en-1-one.
What is the SMILES notation for 5-(4,8-dimethyltrideca-3,7,11-trien-2-yl)-4-hydroxy-2,3-dimethoxy-6-methylcyclohex-2-en-1-one?
The canonical SMILES for 5-(4,8-dimethyltrideca-3,7,11-trien-2-yl)-4-hydroxy-2,3-dimethoxy-6-methylcyclohex-2-en-1-one is CC=CCCC(C)=CCCC(C)=CC(C)C1C(C)C(=O)C(OC)=C(OC)C1O.
What is the InChIKey of 5-(4,8-dimethyltrideca-3,7,11-trien-2-yl)-4-hydroxy-2,3-dimethoxy-6-methylcyclohex-2-en-1-one?
The InChIKey is OPDUXLQWRISKJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38O4/c1-8-9-10-12-16(2)13-11-14-17(3)15-18(4)20-19(5)21(25)23(27-6)24(28-7)22(20)26/h8-9,13,15,18-20,22,26H,10-12,14H2,1-7H3.
What are the key properties of 5-(4,8-dimethyltrideca-3,7,11-trien-2-yl)-4-hydroxy-2,3-dimethoxy-6-methylcyclohex-2-en-1-one?
5-(4,8-dimethyltrideca-3,7,11-trien-2-yl)-4-hydroxy-2,3-dimethoxy-6-methylcyclohex-2-en-1-one has a molecular weight of 390.56 g/mol, XLogP of 5.35, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4,8-dimethyltrideca-3,7,11-trien-2-yl)-4-hydroxy-2,3-dimethoxy-6-methylcyclohex-2-en-1-one is sourced from PubChem (CID 66824434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).