4-(3-methylbutanoyl)-2,2,6-tris(3-methylbut-2-enyl)cyclohexane-1,3,5-trione

C26H38O4 — CID 54156329

IUPAC4-(3-methylbutanoyl)-2,2,6-tris(3-methylbut-2-enyl)cyclohexane-1,3,5-trione
SMILESCC(C)=CCC1C(=O)C(C(=O)CC(C)C)C(=O)C(CC=C(C)C)(CC=C(C)C)C1=O
InChIInChI=1S/C26H38O4/c1-16(2)9-10-20-23(28)22(21(27)15-19(7)8)25(30)26(24(20)29,13-11-17(3)4)14-12-18(5)6/h9,11-12,19-20,22H,10,13-15H2,1-8H3
InChIKeyOLHLJBVALXTBSQ-UHFFFAOYSA-N
MW414.59 g/mol
LogP5.61
Rot. Bonds9

About 4-(3-methylbutanoyl)-2,2,6-tris(3-methylbut-2-enyl)cyclohexane-1,3,5-trione

4-(3-methylbutanoyl)-2,2,6-tris(3-methylbut-2-enyl)cyclohexane-1,3,5-trione (PubChem CID 54156329) has the molecular formula C26H38O4 and a molecular weight of 414.59 g/mol. Its IUPAC name is 4-(3-methylbutanoyl)-2,2,6-tris(3-methylbut-2-enyl)cyclohexane-1,3,5-trione.

Molecular Properties

Compound Name4-(3-methylbutanoyl)-2,2,6-tris(3-methylbut-2-enyl)cyclohexane-1,3,5-trione
PubChem CID54156329
Molecular FormulaC26H38O4
Molecular Weight414.59 g/mol
Exact Mass414.28
IUPAC Name4-(3-methylbutanoyl)-2,2,6-tris(3-methylbut-2-enyl)cyclohexane-1,3,5-trione
SMILESCC(C)=CCC1C(=O)C(C(=O)CC(C)C)C(=O)C(CC=C(C)C)(CC=C(C)C)C1=O
InChIInChI=1S/C26H38O4/c1-16(2)9-10-20-23(28)22(21(27)15-19(7)8)25(30)26(24(20)29,13-11-17(3)4)14-12-18(5)6/h9,11-12,19-20,22H,10,13-15H2,1-8H3
InChIKeyOLHLJBVALXTBSQ-UHFFFAOYSA-N
XLogP5.61
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.59
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 4-(3-methylbutanoyl)-2,2,6-tris(3-methylbut-2-enyl)cyclohexane-1,3,5-trione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(3-methylbutanoyl)-2,2,6-tris(3-methylbut-2-enyl)cyclohexane-1,3,5-trione?
The IUPAC name of 4-(3-methylbutanoyl)-2,2,6-tris(3-methylbut-2-enyl)cyclohexane-1,3,5-trione (CID 54156329) is 4-(3-methylbutanoyl)-2,2,6-tris(3-methylbut-2-enyl)cyclohexane-1,3,5-trione.
What is the SMILES notation for 4-(3-methylbutanoyl)-2,2,6-tris(3-methylbut-2-enyl)cyclohexane-1,3,5-trione?
The canonical SMILES for 4-(3-methylbutanoyl)-2,2,6-tris(3-methylbut-2-enyl)cyclohexane-1,3,5-trione is CC(C)=CCC1C(=O)C(C(=O)CC(C)C)C(=O)C(CC=C(C)C)(CC=C(C)C)C1=O.
What is the InChIKey of 4-(3-methylbutanoyl)-2,2,6-tris(3-methylbut-2-enyl)cyclohexane-1,3,5-trione?
The InChIKey is OLHLJBVALXTBSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38O4/c1-16(2)9-10-20-23(28)22(21(27)15-19(7)8)25(30)26(24(20)29,13-11-17(3)4)14-12-18(5)6/h9,11-12,19-20,22H,10,13-15H2,1-8H3.
What are the key properties of 4-(3-methylbutanoyl)-2,2,6-tris(3-methylbut-2-enyl)cyclohexane-1,3,5-trione?
4-(3-methylbutanoyl)-2,2,6-tris(3-methylbut-2-enyl)cyclohexane-1,3,5-trione has a molecular weight of 414.59 g/mol, XLogP of 5.61, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methylbutanoyl)-2,2,6-tris(3-methylbut-2-enyl)cyclohexane-1,3,5-trione is sourced from PubChem (CID 54156329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).