1-phenylbut-3-yn-2-one

C10H8O — CID 15412866

IUPAC1-phenylbut-3-yn-2-one
SMILESC#CC(=O)Cc1ccccc1
InChIInChI=1S/C10H8O/c1-2-10(11)8-9-6-4-3-5-7-9/h1,3-7H,8H2
InChIKeyWUZGMAXWGIRPRC-UHFFFAOYSA-N
MW144.17 g/mol
LogP1.43
Rot. Bonds2

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

1-phenylbut-3-yn-2-one (PubChem CID 15412866) has the molecular formula C10H8O and a molecular weight of 144.17 g/mol. Its IUPAC name is 1-phenylbut-3-yn-2-one.

Molecular Properties

Compound Name1-phenylbut-3-yn-2-one
PubChem CID15412866
Molecular FormulaC10H8O
Molecular Weight144.17 g/mol
Exact Mass144.06
IUPAC Name1-phenylbut-3-yn-2-one
SMILESC#CC(=O)Cc1ccccc1
InChIInChI=1S/C10H8O/c1-2-10(11)8-9-6-4-3-5-7-9/h1,3-7H,8H2
InChIKeyWUZGMAXWGIRPRC-UHFFFAOYSA-N
XLogP1.43
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.17
LogP ≤ 51.43
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

4-cyclopropyl-1-phenylbut-3-yn-2-one
CID 155673515
1,3-diphenyl(213C)propan-2-one
CID 100945080
N-phenyl-N-(2-phenylacetyl)prop-2-ynamide
CID 118863760
copper 2-phenylacetic acid
CID 54609410
2-phenylacetic acid;silver
CID 50912513
2-phenylacetic acid;dihydrate
CID 168967514
tris(2-phenylacetic acid);rhodium
CID 11168112
benzene;1-phenylpropan-2-one
CID 21430852
formaldehyde;2-phenylacetic acid
CID 70638018
lithium 2-phenylacetate
CID 19205773
calcium;hydride;2-phenylacetic acid
CID 173132712
1,4-diphenylbut-2-ene-2,3-diamine
CID 67744417

Frequently Asked Questions

What is the IUPAC name of 1-phenylbut-3-yn-2-one?
The IUPAC name of 1-phenylbut-3-yn-2-one (CID 15412866) is 1-phenylbut-3-yn-2-one.
What is the SMILES notation for 1-phenylbut-3-yn-2-one?
The canonical SMILES for 1-phenylbut-3-yn-2-one is C#CC(=O)Cc1ccccc1.
What is the InChIKey of 1-phenylbut-3-yn-2-one?
The InChIKey is WUZGMAXWGIRPRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8O/c1-2-10(11)8-9-6-4-3-5-7-9/h1,3-7H,8H2.
What are the key properties of 1-phenylbut-3-yn-2-one?
1-phenylbut-3-yn-2-one has a molecular weight of 144.17 g/mol, XLogP of 1.43, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenylbut-3-yn-2-one is sourced from PubChem (CID 15412866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).