1-cyclobutylpropan-2-one

C7H12O — CID 12544790

IUPAC1-cyclobutylpropan-2-one
SMILESCC(=O)CC1CCC1
InChIInChI=1S/C7H12O/c1-6(8)5-7-3-2-4-7/h7H,2-5H2,1H3
InChIKeyDSZACMSTKNWDET-UHFFFAOYSA-N
MW112.17 g/mol
LogP1.77
Rot. Bonds2

About 1-cyclobutylpropan-2-one

1-cyclobutylpropan-2-one (PubChem CID 12544790) has the molecular formula C7H12O and a molecular weight of 112.17 g/mol. Its IUPAC name is 1-cyclobutylpropan-2-one.

Molecular Properties

Compound Name1-cyclobutylpropan-2-one
PubChem CID12544790
Molecular FormulaC7H12O
Molecular Weight112.17 g/mol
Exact Mass112.09
IUPAC Name1-cyclobutylpropan-2-one
SMILESCC(=O)CC1CCC1
InChIInChI=1S/C7H12O/c1-6(8)5-7-3-2-4-7/h7H,2-5H2,1H3
InChIKeyDSZACMSTKNWDET-UHFFFAOYSA-N
XLogP1.77
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500112.17
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 1-cyclobutylpropan-2-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 1-cyclobutylpropan-2-one?
The IUPAC name of 1-cyclobutylpropan-2-one (CID 12544790) is 1-cyclobutylpropan-2-one.
What is the SMILES notation for 1-cyclobutylpropan-2-one?
The canonical SMILES for 1-cyclobutylpropan-2-one is CC(=O)CC1CCC1.
What is the InChIKey of 1-cyclobutylpropan-2-one?
The InChIKey is DSZACMSTKNWDET-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O/c1-6(8)5-7-3-2-4-7/h7H,2-5H2,1H3.
What are the key properties of 1-cyclobutylpropan-2-one?
1-cyclobutylpropan-2-one has a molecular weight of 112.17 g/mol, XLogP of 1.77, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclobutylpropan-2-one is sourced from PubChem (CID 12544790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).