4-cyclopropyl-1-phenylbut-3-yn-1-one

C13H12O — CID 102275146

IUPAC4-cyclopropyl-1-phenylbut-3-yn-1-one
SMILESO=C(CC#CC1CC1)c1ccccc1
InChIInChI=1S/C13H12O/c14-13(8-4-5-11-9-10-11)12-6-2-1-3-7-12/h1-3,6-7,11H,8-10H2
InChIKeyURFYBGVBSCATQD-UHFFFAOYSA-N
MW184.24 g/mol
LogP2.67
Rot. Bonds2

About 4-cyclopropyl-1-phenylbut-3-yn-1-one

4-cyclopropyl-1-phenylbut-3-yn-1-one (PubChem CID 102275146) has the molecular formula C13H12O and a molecular weight of 184.24 g/mol. Its IUPAC name is 4-cyclopropyl-1-phenylbut-3-yn-1-one.

Molecular Properties

Compound Name4-cyclopropyl-1-phenylbut-3-yn-1-one
PubChem CID102275146
Molecular FormulaC13H12O
Molecular Weight184.24 g/mol
Exact Mass184.09
IUPAC Name4-cyclopropyl-1-phenylbut-3-yn-1-one
SMILESO=C(CC#CC1CC1)c1ccccc1
InChIInChI=1S/C13H12O/c14-13(8-4-5-11-9-10-11)12-6-2-1-3-7-12/h1-3,6-7,11H,8-10H2
InChIKeyURFYBGVBSCATQD-UHFFFAOYSA-N
XLogP2.67
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.24
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 4-cyclopropyl-1-phenylbut-3-yn-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

Related Compounds

CID 88763605
CID 88763605
2-cyclopropylethynyl benzoate
CID 140535940
1-phenylhepta-3,5-diyn-1-one
CID 175135621
1-phenyl-4-prop-1-ynylphosphanylbut-3-yn-1-one
CID 70994685
4-cyclopropyl-1-phenylbut-3-yn-2-one
CID 155673515
CID 173152165
CID 173152165
1,3-diphenylpropane-1,3-dione;dihydrofluoride
CID 159485423
bis(1,3-diphenylpropane-1,3-dione);zinc
CID 67929938
ethyl (E)-5-cyclopropyl-3-fluoro-2-phenylpent-2-en-4-ynoate
CID 155933285
2-cyclopentyl-1-phenylethanone;hydrochloride
CID 174593040
benzene;2-hydroxy-1-phenylethanone
CID 174663024
3-(1,3-dioxolan-2-yl)-1-phenylpropan-1-one
CID 2758705

Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-1-phenylbut-3-yn-1-one?
The IUPAC name of 4-cyclopropyl-1-phenylbut-3-yn-1-one (CID 102275146) is 4-cyclopropyl-1-phenylbut-3-yn-1-one.
What is the SMILES notation for 4-cyclopropyl-1-phenylbut-3-yn-1-one?
The canonical SMILES for 4-cyclopropyl-1-phenylbut-3-yn-1-one is O=C(CC#CC1CC1)c1ccccc1.
What is the InChIKey of 4-cyclopropyl-1-phenylbut-3-yn-1-one?
The InChIKey is URFYBGVBSCATQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12O/c14-13(8-4-5-11-9-10-11)12-6-2-1-3-7-12/h1-3,6-7,11H,8-10H2.
What are the key properties of 4-cyclopropyl-1-phenylbut-3-yn-1-one?
4-cyclopropyl-1-phenylbut-3-yn-1-one has a molecular weight of 184.24 g/mol, XLogP of 2.67, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-1-phenylbut-3-yn-1-one is sourced from PubChem (CID 102275146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).