4-cyclopropyl-1-phenylbut-3-yn-2-one

C13H12O — CID 155673515

IUPAC4-cyclopropyl-1-phenylbut-3-yn-2-one
SMILESO=C(C#CC1CC1)Cc1ccccc1
InChIInChI=1S/C13H12O/c14-13(9-8-11-6-7-11)10-12-4-2-1-3-5-12/h1-5,11H,6-7,10H2
InChIKeyVQXARCHWXKJRDB-UHFFFAOYSA-N
MW184.24 g/mol
LogP2.21
Rot. Bonds2

About 4-cyclopropyl-1-phenylbut-3-yn-2-one

4-cyclopropyl-1-phenylbut-3-yn-2-one (PubChem CID 155673515) has the molecular formula C13H12O and a molecular weight of 184.24 g/mol. Its IUPAC name is 4-cyclopropyl-1-phenylbut-3-yn-2-one.

Molecular Properties

Compound Name4-cyclopropyl-1-phenylbut-3-yn-2-one
PubChem CID155673515
Molecular FormulaC13H12O
Molecular Weight184.24 g/mol
Exact Mass184.09
IUPAC Name4-cyclopropyl-1-phenylbut-3-yn-2-one
SMILESO=C(C#CC1CC1)Cc1ccccc1
InChIInChI=1S/C13H12O/c14-13(9-8-11-6-7-11)10-12-4-2-1-3-5-12/h1-5,11H,6-7,10H2
InChIKeyVQXARCHWXKJRDB-UHFFFAOYSA-N
XLogP2.21
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 ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-phenylbut-3-yn-2-one
CID 15412866
3-cyclopropylprop-2-ynylbenzene
CID 121008116
N-(4-cyanocyclohexyl)-2-phenylacetamide
CID 115270171
4-(cyclohexen-1-yl)-1-phenylbut-3-yn-2-one
CID 11708384
N-cyclopropyl-2-phenylacetamide
CID 5175687
1,3-diphenyl(213C)propan-2-one
CID 100945080
cyclopropyl 2-phenylacetate
CID 135066962
2-phenyl-N-[(1S,2S)-2-[(2-phenylacetyl)amino]cyclohexyl]acetamide
CID 1011315
1-(2-phenylacetyl)piperidine-4-carbonitrile
CID 39247378
2-phenylacetic acid;silver
CID 50912513
2-phenylacetic acid;dihydrate
CID 168967514
copper 2-phenylacetic acid
CID 54609410

Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-1-phenylbut-3-yn-2-one?
The IUPAC name of 4-cyclopropyl-1-phenylbut-3-yn-2-one (CID 155673515) is 4-cyclopropyl-1-phenylbut-3-yn-2-one.
What is the SMILES notation for 4-cyclopropyl-1-phenylbut-3-yn-2-one?
The canonical SMILES for 4-cyclopropyl-1-phenylbut-3-yn-2-one is O=C(C#CC1CC1)Cc1ccccc1.
What is the InChIKey of 4-cyclopropyl-1-phenylbut-3-yn-2-one?
The InChIKey is VQXARCHWXKJRDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12O/c14-13(9-8-11-6-7-11)10-12-4-2-1-3-5-12/h1-5,11H,6-7,10H2.
What are the key properties of 4-cyclopropyl-1-phenylbut-3-yn-2-one?
4-cyclopropyl-1-phenylbut-3-yn-2-one has a molecular weight of 184.24 g/mol, XLogP of 2.21, 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-2-one is sourced from PubChem (CID 155673515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).