2-(3,3-dimethylbutanoyl)cyclopentan-1-one

C11H18O2 — CID 101203090

IUPAC2-(3,3-dimethylbutanoyl)cyclopentan-1-one
SMILESCC(C)(C)CC(=O)C1CCCC1=O
InChIInChI=1S/C11H18O2/c1-11(2,3)7-10(13)8-5-4-6-9(8)12/h8H,4-7H2,1-3H3
InChIKeyAFLIOHVRAOPYGI-UHFFFAOYSA-N
MW182.26 g/mol
LogP2.36
Rot. Bonds2

About 2-(3,3-dimethylbutanoyl)cyclopentan-1-one

2-(3,3-dimethylbutanoyl)cyclopentan-1-one (PubChem CID 101203090) has the molecular formula C11H18O2 and a molecular weight of 182.26 g/mol. Its IUPAC name is 2-(3,3-dimethylbutanoyl)cyclopentan-1-one.

Molecular Properties

Compound Name2-(3,3-dimethylbutanoyl)cyclopentan-1-one
PubChem CID101203090
Molecular FormulaC11H18O2
Molecular Weight182.26 g/mol
Exact Mass182.13
IUPAC Name2-(3,3-dimethylbutanoyl)cyclopentan-1-one
SMILESCC(C)(C)CC(=O)C1CCCC1=O
InChIInChI=1S/C11H18O2/c1-11(2,3)7-10(13)8-5-4-6-9(8)12/h8H,4-7H2,1-3H3
InChIKeyAFLIOHVRAOPYGI-UHFFFAOYSA-N
XLogP2.36
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.26
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-(3,3-dimethylbutanoyl)cyclopentan-1-one 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 2-(3,3-dimethylbutanoyl)cyclopentan-1-one?
The IUPAC name of 2-(3,3-dimethylbutanoyl)cyclopentan-1-one (CID 101203090) is 2-(3,3-dimethylbutanoyl)cyclopentan-1-one.
What is the SMILES notation for 2-(3,3-dimethylbutanoyl)cyclopentan-1-one?
The canonical SMILES for 2-(3,3-dimethylbutanoyl)cyclopentan-1-one is CC(C)(C)CC(=O)C1CCCC1=O.
What is the InChIKey of 2-(3,3-dimethylbutanoyl)cyclopentan-1-one?
The InChIKey is AFLIOHVRAOPYGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O2/c1-11(2,3)7-10(13)8-5-4-6-9(8)12/h8H,4-7H2,1-3H3.
What are the key properties of 2-(3,3-dimethylbutanoyl)cyclopentan-1-one?
2-(3,3-dimethylbutanoyl)cyclopentan-1-one has a molecular weight of 182.26 g/mol, XLogP of 2.36, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-dimethylbutanoyl)cyclopentan-1-one is sourced from PubChem (CID 101203090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).