2-(3,7-dimethyloctanoyl)-3,5-dihydroxy-4,6,6-tris(3-methylbut-2-enyl)cyclohexa-2,4-dien-1-one

C31H48O4 — CID 21264720

IUPAC2-(3,7-dimethyloctanoyl)-3,5-dihydroxy-4,6,6-tris(3-methylbut-2-enyl)cyclohexa-2,4-dien-1-one
SMILESCC(C)=CCC1=C(O)C(CC=C(C)C)(CC=C(C)C)C(=O)C(C(=O)CC(C)CCCC(C)C)=C1O
InChIInChI=1S/C31H48O4/c1-20(2)11-10-12-24(9)19-26(32)27-28(33)25(14-13-21(3)4)29(34)31(30(27)35,17-15-22(5)6)18-16-23(7)8/h13,15-16,20,24,33-34H,10-12,14,17-19H2,1-9H3
InChIKeyZOISYJVOKUVIDY-UHFFFAOYSA-N
MW484.72 g/mol
LogP8.67
Rot. Bonds13

About 2-(3,7-dimethyloctanoyl)-3,5-dihydroxy-4,6,6-tris(3-methylbut-2-enyl)cyclohexa-2,4-dien-1-one

2-(3,7-dimethyloctanoyl)-3,5-dihydroxy-4,6,6-tris(3-methylbut-2-enyl)cyclohexa-2,4-dien-1-one (PubChem CID 21264720) has the molecular formula C31H48O4 and a molecular weight of 484.72 g/mol. Its IUPAC name is 2-(3,7-dimethyloctanoyl)-3,5-dihydroxy-4,6,6-tris(3-methylbut-2-enyl)cyclohexa-2,4-dien-1-one.

Molecular Properties

Compound Name2-(3,7-dimethyloctanoyl)-3,5-dihydroxy-4,6,6-tris(3-methylbut-2-enyl)cyclohexa-2,4-dien-1-one
PubChem CID21264720
Molecular FormulaC31H48O4
Molecular Weight484.72 g/mol
Exact Mass484.36
IUPAC Name2-(3,7-dimethyloctanoyl)-3,5-dihydroxy-4,6,6-tris(3-methylbut-2-enyl)cyclohexa-2,4-dien-1-one
SMILESCC(C)=CCC1=C(O)C(CC=C(C)C)(CC=C(C)C)C(=O)C(C(=O)CC(C)CCCC(C)C)=C1O
InChIInChI=1S/C31H48O4/c1-20(2)11-10-12-24(9)19-26(32)27-28(33)25(14-13-21(3)4)29(34)31(30(27)35,17-15-22(5)6)18-16-23(7)8/h13,15-16,20,24,33-34H,10-12,14,17-19H2,1-9H3
InChIKeyZOISYJVOKUVIDY-UHFFFAOYSA-N
XLogP8.67
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.72
LogP ≤ 58.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3,7-dimethyloctanoyl)-3,5-dihydroxy-4,6,6-tris(3-methylbut-2-enyl)cyclohexa-2,4-dien-1-one?
The IUPAC name of 2-(3,7-dimethyloctanoyl)-3,5-dihydroxy-4,6,6-tris(3-methylbut-2-enyl)cyclohexa-2,4-dien-1-one (CID 21264720) is 2-(3,7-dimethyloctanoyl)-3,5-dihydroxy-4,6,6-tris(3-methylbut-2-enyl)cyclohexa-2,4-dien-1-one.
What is the SMILES notation for 2-(3,7-dimethyloctanoyl)-3,5-dihydroxy-4,6,6-tris(3-methylbut-2-enyl)cyclohexa-2,4-dien-1-one?
The canonical SMILES for 2-(3,7-dimethyloctanoyl)-3,5-dihydroxy-4,6,6-tris(3-methylbut-2-enyl)cyclohexa-2,4-dien-1-one is CC(C)=CCC1=C(O)C(CC=C(C)C)(CC=C(C)C)C(=O)C(C(=O)CC(C)CCCC(C)C)=C1O.
What is the InChIKey of 2-(3,7-dimethyloctanoyl)-3,5-dihydroxy-4,6,6-tris(3-methylbut-2-enyl)cyclohexa-2,4-dien-1-one?
The InChIKey is ZOISYJVOKUVIDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H48O4/c1-20(2)11-10-12-24(9)19-26(32)27-28(33)25(14-13-21(3)4)29(34)31(30(27)35,17-15-22(5)6)18-16-23(7)8/h13,15-16,20,24,33-34H,10-12,14,17-19H2,1-9H3.
What are the key properties of 2-(3,7-dimethyloctanoyl)-3,5-dihydroxy-4,6,6-tris(3-methylbut-2-enyl)cyclohexa-2,4-dien-1-one?
2-(3,7-dimethyloctanoyl)-3,5-dihydroxy-4,6,6-tris(3-methylbut-2-enyl)cyclohexa-2,4-dien-1-one has a molecular weight of 484.72 g/mol, XLogP of 8.67, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,7-dimethyloctanoyl)-3,5-dihydroxy-4,6,6-tris(3-methylbut-2-enyl)cyclohexa-2,4-dien-1-one is sourced from PubChem (CID 21264720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).