3-hydroxy-5-methyl-2-(3-methylbutanoyl)-4,6,6-tris(3-methylbut-2-enyl)cyclohexa-2,4-dien-1-one

C27H40O3 — CID 67656614

IUPAC3-hydroxy-5-methyl-2-(3-methylbutanoyl)-4,6,6-tris(3-methylbut-2-enyl)cyclohexa-2,4-dien-1-one
SMILESCC(C)=CCC1=C(C)C(CC=C(C)C)(CC=C(C)C)C(=O)C(C(=O)CC(C)C)=C1O
InChIInChI=1S/C27H40O3/c1-17(2)10-11-22-21(9)27(14-12-18(3)4,15-13-19(5)6)26(30)24(25(22)29)23(28)16-20(7)8/h10,12-13,20,29H,11,14-16H2,1-9H3
InChIKeyKHGUMADMHUPXRO-UHFFFAOYSA-N
MW412.61 g/mol
LogP7.37
Rot. Bonds9

About 3-hydroxy-5-methyl-2-(3-methylbutanoyl)-4,6,6-tris(3-methylbut-2-enyl)cyclohexa-2,4-dien-1-one

3-hydroxy-5-methyl-2-(3-methylbutanoyl)-4,6,6-tris(3-methylbut-2-enyl)cyclohexa-2,4-dien-1-one (PubChem CID 67656614) has the molecular formula C27H40O3 and a molecular weight of 412.61 g/mol. Its IUPAC name is 3-hydroxy-5-methyl-2-(3-methylbutanoyl)-4,6,6-tris(3-methylbut-2-enyl)cyclohexa-2,4-dien-1-one.

Molecular Properties

Compound Name3-hydroxy-5-methyl-2-(3-methylbutanoyl)-4,6,6-tris(3-methylbut-2-enyl)cyclohexa-2,4-dien-1-one
PubChem CID67656614
Molecular FormulaC27H40O3
Molecular Weight412.61 g/mol
Exact Mass412.30
IUPAC Name3-hydroxy-5-methyl-2-(3-methylbutanoyl)-4,6,6-tris(3-methylbut-2-enyl)cyclohexa-2,4-dien-1-one
SMILESCC(C)=CCC1=C(C)C(CC=C(C)C)(CC=C(C)C)C(=O)C(C(=O)CC(C)C)=C1O
InChIInChI=1S/C27H40O3/c1-17(2)10-11-22-21(9)27(14-12-18(3)4,15-13-19(5)6)26(30)24(25(22)29)23(28)16-20(7)8/h10,12-13,20,29H,11,14-16H2,1-9H3
InChIKeyKHGUMADMHUPXRO-UHFFFAOYSA-N
XLogP7.37
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.61
LogP ≤ 57.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 3-hydroxy-5-methyl-2-(3-methylbutanoyl)-4,6,6-tris(3-methylbut-2-enyl)cyclohexa-2,4-dien-1-one?
The IUPAC name of 3-hydroxy-5-methyl-2-(3-methylbutanoyl)-4,6,6-tris(3-methylbut-2-enyl)cyclohexa-2,4-dien-1-one (CID 67656614) is 3-hydroxy-5-methyl-2-(3-methylbutanoyl)-4,6,6-tris(3-methylbut-2-enyl)cyclohexa-2,4-dien-1-one.
What is the SMILES notation for 3-hydroxy-5-methyl-2-(3-methylbutanoyl)-4,6,6-tris(3-methylbut-2-enyl)cyclohexa-2,4-dien-1-one?
The canonical SMILES for 3-hydroxy-5-methyl-2-(3-methylbutanoyl)-4,6,6-tris(3-methylbut-2-enyl)cyclohexa-2,4-dien-1-one is CC(C)=CCC1=C(C)C(CC=C(C)C)(CC=C(C)C)C(=O)C(C(=O)CC(C)C)=C1O.
What is the InChIKey of 3-hydroxy-5-methyl-2-(3-methylbutanoyl)-4,6,6-tris(3-methylbut-2-enyl)cyclohexa-2,4-dien-1-one?
The InChIKey is KHGUMADMHUPXRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40O3/c1-17(2)10-11-22-21(9)27(14-12-18(3)4,15-13-19(5)6)26(30)24(25(22)29)23(28)16-20(7)8/h10,12-13,20,29H,11,14-16H2,1-9H3.
What are the key properties of 3-hydroxy-5-methyl-2-(3-methylbutanoyl)-4,6,6-tris(3-methylbut-2-enyl)cyclohexa-2,4-dien-1-one?
3-hydroxy-5-methyl-2-(3-methylbutanoyl)-4,6,6-tris(3-methylbut-2-enyl)cyclohexa-2,4-dien-1-one has a molecular weight of 412.61 g/mol, XLogP of 7.37, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-5-methyl-2-(3-methylbutanoyl)-4,6,6-tris(3-methylbut-2-enyl)cyclohexa-2,4-dien-1-one is sourced from PubChem (CID 67656614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).