2-prop-1-ynylcyclobutan-1-one

C7H8O — CID 12510929

IUPAC2-prop-1-ynylcyclobutan-1-one
SMILESCC#CC1CCC1=O
InChIInChI=1S/C7H8O/c1-2-3-6-4-5-7(6)8/h6H,4-5H2,1H3
InChIKeyCMMJKMOITTYRCE-UHFFFAOYSA-N
MW108.14 g/mol
LogP0.99
Rot. Bonds

About 2-prop-1-ynylcyclobutan-1-one

2-prop-1-ynylcyclobutan-1-one (PubChem CID 12510929) has the molecular formula C7H8O and a molecular weight of 108.14 g/mol. Its IUPAC name is 2-prop-1-ynylcyclobutan-1-one.

Molecular Properties

Compound Name2-prop-1-ynylcyclobutan-1-one
PubChem CID12510929
Molecular FormulaC7H8O
Molecular Weight108.14 g/mol
Exact Mass108.06
IUPAC Name2-prop-1-ynylcyclobutan-1-one
SMILESCC#CC1CCC1=O
InChIInChI=1S/C7H8O/c1-2-3-6-4-5-7(6)8/h6H,4-5H2,1H3
InChIKeyCMMJKMOITTYRCE-UHFFFAOYSA-N
XLogP0.99
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500108.14
LogP ≤ 50.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 2-prop-1-ynylcyclobutan-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-prop-1-ynylcyclobutan-1-one?
The IUPAC name of 2-prop-1-ynylcyclobutan-1-one (CID 12510929) is 2-prop-1-ynylcyclobutan-1-one.
What is the SMILES notation for 2-prop-1-ynylcyclobutan-1-one?
The canonical SMILES for 2-prop-1-ynylcyclobutan-1-one is CC#CC1CCC1=O.
What is the InChIKey of 2-prop-1-ynylcyclobutan-1-one?
The InChIKey is CMMJKMOITTYRCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O/c1-2-3-6-4-5-7(6)8/h6H,4-5H2,1H3.
What are the key properties of 2-prop-1-ynylcyclobutan-1-one?
2-prop-1-ynylcyclobutan-1-one has a molecular weight of 108.14 g/mol, XLogP of 0.99, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-prop-1-ynylcyclobutan-1-one is sourced from PubChem (CID 12510929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).