4-(3,7-dimethyloctanoyl)-2,2,6-tris(3-methylbut-2-enyl)cyclohexane-1,3,5-trione

C31H48O4 — CID 54182354

IUPAC4-(3,7-dimethyloctanoyl)-2,2,6-tris(3-methylbut-2-enyl)cyclohexane-1,3,5-trione
SMILESCC(C)=CCC1C(=O)C(C(=O)CC(C)CCCC(C)C)C(=O)C(CC=C(C)C)(CC=C(C)C)C1=O
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/h13,15-16,20,24-25,27H,10-12,14,17-19H2,1-9H3
InChIKeyPCSBHYATJUELIE-UHFFFAOYSA-N
MW484.72 g/mol
LogP7.42
Rot. Bonds13

About 4-(3,7-dimethyloctanoyl)-2,2,6-tris(3-methylbut-2-enyl)cyclohexane-1,3,5-trione

4-(3,7-dimethyloctanoyl)-2,2,6-tris(3-methylbut-2-enyl)cyclohexane-1,3,5-trione (PubChem CID 54182354) has the molecular formula C31H48O4 and a molecular weight of 484.72 g/mol. Its IUPAC name is 4-(3,7-dimethyloctanoyl)-2,2,6-tris(3-methylbut-2-enyl)cyclohexane-1,3,5-trione.

Molecular Properties

Compound Name4-(3,7-dimethyloctanoyl)-2,2,6-tris(3-methylbut-2-enyl)cyclohexane-1,3,5-trione
PubChem CID54182354
Molecular FormulaC31H48O4
Molecular Weight484.72 g/mol
Exact Mass484.36
IUPAC Name4-(3,7-dimethyloctanoyl)-2,2,6-tris(3-methylbut-2-enyl)cyclohexane-1,3,5-trione
SMILESCC(C)=CCC1C(=O)C(C(=O)CC(C)CCCC(C)C)C(=O)C(CC=C(C)C)(CC=C(C)C)C1=O
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/h13,15-16,20,24-25,27H,10-12,14,17-19H2,1-9H3
InChIKeyPCSBHYATJUELIE-UHFFFAOYSA-N
XLogP7.42
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.72
LogP ≤ 57.42
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'}

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Frequently Asked Questions

What is the IUPAC name of 4-(3,7-dimethyloctanoyl)-2,2,6-tris(3-methylbut-2-enyl)cyclohexane-1,3,5-trione?
The IUPAC name of 4-(3,7-dimethyloctanoyl)-2,2,6-tris(3-methylbut-2-enyl)cyclohexane-1,3,5-trione (CID 54182354) is 4-(3,7-dimethyloctanoyl)-2,2,6-tris(3-methylbut-2-enyl)cyclohexane-1,3,5-trione.
What is the SMILES notation for 4-(3,7-dimethyloctanoyl)-2,2,6-tris(3-methylbut-2-enyl)cyclohexane-1,3,5-trione?
The canonical SMILES for 4-(3,7-dimethyloctanoyl)-2,2,6-tris(3-methylbut-2-enyl)cyclohexane-1,3,5-trione is CC(C)=CCC1C(=O)C(C(=O)CC(C)CCCC(C)C)C(=O)C(CC=C(C)C)(CC=C(C)C)C1=O.
What is the InChIKey of 4-(3,7-dimethyloctanoyl)-2,2,6-tris(3-methylbut-2-enyl)cyclohexane-1,3,5-trione?
The InChIKey is PCSBHYATJUELIE-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/h13,15-16,20,24-25,27H,10-12,14,17-19H2,1-9H3.
What are the key properties of 4-(3,7-dimethyloctanoyl)-2,2,6-tris(3-methylbut-2-enyl)cyclohexane-1,3,5-trione?
4-(3,7-dimethyloctanoyl)-2,2,6-tris(3-methylbut-2-enyl)cyclohexane-1,3,5-trione has a molecular weight of 484.72 g/mol, XLogP of 7.42, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,7-dimethyloctanoyl)-2,2,6-tris(3-methylbut-2-enyl)cyclohexane-1,3,5-trione is sourced from PubChem (CID 54182354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).