5,5-dimethyl-2-(3-methylbutanoyl)cyclohexane-1,3-dione

C13H20O3 — CID 22728397

IUPAC5,5-dimethyl-2-(3-methylbutanoyl)cyclohexane-1,3-dione
SMILESCC(C)CC(=O)C1C(=O)CC(C)(C)CC1=O
InChIInChI=1S/C13H20O3/c1-8(2)5-9(14)12-10(15)6-13(3,4)7-11(12)16/h8,12H,5-7H2,1-4H3
InChIKeyHNPWTDUZIXAJSA-UHFFFAOYSA-N
MW224.30 g/mol
LogP2.18
Rot. Bonds3

About 5,5-dimethyl-2-(3-methylbutanoyl)cyclohexane-1,3-dione

5,5-dimethyl-2-(3-methylbutanoyl)cyclohexane-1,3-dione (PubChem CID 22728397) has the molecular formula C13H20O3 and a molecular weight of 224.30 g/mol. Its IUPAC name is 5,5-dimethyl-2-(3-methylbutanoyl)cyclohexane-1,3-dione.

Molecular Properties

Compound Name5,5-dimethyl-2-(3-methylbutanoyl)cyclohexane-1,3-dione
PubChem CID22728397
Molecular FormulaC13H20O3
Molecular Weight224.30 g/mol
Exact Mass224.14
IUPAC Name5,5-dimethyl-2-(3-methylbutanoyl)cyclohexane-1,3-dione
SMILESCC(C)CC(=O)C1C(=O)CC(C)(C)CC1=O
InChIInChI=1S/C13H20O3/c1-8(2)5-9(14)12-10(15)6-13(3,4)7-11(12)16/h8,12H,5-7H2,1-4H3
InChIKeyHNPWTDUZIXAJSA-UHFFFAOYSA-N
XLogP2.18
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-2-(3-methylbutanoyl)cyclohexane-1,3-dione?
The IUPAC name of 5,5-dimethyl-2-(3-methylbutanoyl)cyclohexane-1,3-dione (CID 22728397) is 5,5-dimethyl-2-(3-methylbutanoyl)cyclohexane-1,3-dione.
What is the SMILES notation for 5,5-dimethyl-2-(3-methylbutanoyl)cyclohexane-1,3-dione?
The canonical SMILES for 5,5-dimethyl-2-(3-methylbutanoyl)cyclohexane-1,3-dione is CC(C)CC(=O)C1C(=O)CC(C)(C)CC1=O.
What is the InChIKey of 5,5-dimethyl-2-(3-methylbutanoyl)cyclohexane-1,3-dione?
The InChIKey is HNPWTDUZIXAJSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O3/c1-8(2)5-9(14)12-10(15)6-13(3,4)7-11(12)16/h8,12H,5-7H2,1-4H3.
What are the key properties of 5,5-dimethyl-2-(3-methylbutanoyl)cyclohexane-1,3-dione?
5,5-dimethyl-2-(3-methylbutanoyl)cyclohexane-1,3-dione has a molecular weight of 224.30 g/mol, XLogP of 2.18, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-2-(3-methylbutanoyl)cyclohexane-1,3-dione is sourced from PubChem (CID 22728397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).