2-methyl-1-phenylpent-2-en-1-one

C12H14O — CID 130638834

IUPAC2-methyl-1-phenylpent-2-en-1-one
SMILESCCC=C(C)C(=O)c1ccccc1
InChIInChI=1S/C12H14O/c1-3-7-10(2)12(13)11-8-5-4-6-9-11/h4-9H,3H2,1-2H3
InChIKeyTYLTVKGLJQVXBM-UHFFFAOYSA-N
MW174.24 g/mol
LogP3.23
Rot. Bonds3

About 2-methyl-1-phenylpent-2-en-1-one

2-methyl-1-phenylpent-2-en-1-one (PubChem CID 130638834) has the molecular formula C12H14O and a molecular weight of 174.24 g/mol. Its IUPAC name is 2-methyl-1-phenylpent-2-en-1-one.

Molecular Properties

Compound Name2-methyl-1-phenylpent-2-en-1-one
PubChem CID130638834
Molecular FormulaC12H14O
Molecular Weight174.24 g/mol
Exact Mass174.10
IUPAC Name2-methyl-1-phenylpent-2-en-1-one
SMILESCCC=C(C)C(=O)c1ccccc1
InChIInChI=1S/C12H14O/c1-3-7-10(2)12(13)11-8-5-4-6-9-11/h4-9H,3H2,1-2H3
InChIKeyTYLTVKGLJQVXBM-UHFFFAOYSA-N
XLogP3.23
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.24
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-hydroxy-1-phenylpent-2-en-1-one
CID 154192343
(Z)-2-methyl-1-(4-sulfanylphenyl)pent-2-en-1-one
CID 176680102
(E)-1,2-diphenylpent-2-en-1-one
CID 14568344
3-phenylhex-3-en-2-one
CID 130637770
1-(4-butoxyphenyl)-2-methylpent-2-en-1-one
CID 175516980
(E)-1-phenyl-2-phenylsulfanylpent-2-en-1-one
CID 11254187
1-bromobut-1-enylbenzene
CID 73187599
bis(1,2-diphenylethane-1,2-dione);hydrogen peroxide
CID 18415505
(2E)-2-methyl-1-phenylpenta-2,4-dien-1-one
CID 134395022
[(Z)-2-methyl-3-oxo-3-phenylprop-1-enyl] acetate
CID 10488404
(2E,4Z)-2-methyl-1-phenylhexa-2,4-dien-1-one
CID 155076161
1,2-diphenylethane-1,2-dione;ethoxyethane
CID 67496620

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-phenylpent-2-en-1-one?
The IUPAC name of 2-methyl-1-phenylpent-2-en-1-one (CID 130638834) is 2-methyl-1-phenylpent-2-en-1-one.
What is the SMILES notation for 2-methyl-1-phenylpent-2-en-1-one?
The canonical SMILES for 2-methyl-1-phenylpent-2-en-1-one is CCC=C(C)C(=O)c1ccccc1.
What is the InChIKey of 2-methyl-1-phenylpent-2-en-1-one?
The InChIKey is TYLTVKGLJQVXBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O/c1-3-7-10(2)12(13)11-8-5-4-6-9-11/h4-9H,3H2,1-2H3.
What are the key properties of 2-methyl-1-phenylpent-2-en-1-one?
2-methyl-1-phenylpent-2-en-1-one has a molecular weight of 174.24 g/mol, XLogP of 3.23, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-phenylpent-2-en-1-one is sourced from PubChem (CID 130638834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).