1-(2,3-dimethylphenyl)but-2-en-1-one

C12H14O — CID 54274552

IUPAC1-(2,3-dimethylphenyl)but-2-en-1-one
SMILESCC=CC(=O)c1cccc(C)c1C
InChIInChI=1S/C12H14O/c1-4-6-12(13)11-8-5-7-9(2)10(11)3/h4-8H,1-3H3
InChIKeyRMMMMHVVUSFVID-UHFFFAOYSA-N
MW174.24 g/mol
LogP3.06
Rot. Bonds2

About 1-(2,3-dimethylphenyl)but-2-en-1-one

1-(2,3-dimethylphenyl)but-2-en-1-one (PubChem CID 54274552) has the molecular formula C12H14O and a molecular weight of 174.24 g/mol. Its IUPAC name is 1-(2,3-dimethylphenyl)but-2-en-1-one.

Molecular Properties

Compound Name1-(2,3-dimethylphenyl)but-2-en-1-one
PubChem CID54274552
Molecular FormulaC12H14O
Molecular Weight174.24 g/mol
Exact Mass174.10
IUPAC Name1-(2,3-dimethylphenyl)but-2-en-1-one
SMILESCC=CC(=O)c1cccc(C)c1C
InChIInChI=1S/C12H14O/c1-4-6-12(13)11-8-5-7-9(2)10(11)3/h4-8H,1-3H3
InChIKeyRMMMMHVVUSFVID-UHFFFAOYSA-N
XLogP3.06
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.24
LogP ≤ 53.06
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

(Z)-1-(3-chloro-2-methylphenyl)but-2-en-1-one
CID 146568729
1-(3-fluoro-2-methylphenyl)but-2-en-1-one
CID 162367082
(E)-1-(2-chlorophenyl)but-2-en-1-one
CID 6158987
2,3-dimethylbenzoyl iodide
CID 87941796
(E)-1-(3-chloro-2-hydroxyphenyl)but-2-en-1-one
CID 131238884
2,3-dimethylbenzamide;ethane
CID 143389789
4-[(Z)-but-2-enoyl]naphthalene-1,8-dicarboxylic acid
CID 59967817
1-[2-[2-(2-but-2-enoylphenyl)propan-2-yl]phenyl]but-2-en-1-one
CID 151932005
1-(2-but-2-enoylphenyl)but-2-en-1-one;ethenoxyethene
CID 70261829
fluoro 2,3-dimethylbenzoate
CID 174427719
bis(1-(2,3-dimethylphenyl)-2-phenylethane-1,2-dione);tris(1,2-diphenylethane-1,2-dione)
CID 173395381
1-(2,3-dimethylphenyl)-2-(2-hydroxy-3-methylphenyl)ethane-1,2-dione
CID 67422540

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dimethylphenyl)but-2-en-1-one?
The IUPAC name of 1-(2,3-dimethylphenyl)but-2-en-1-one (CID 54274552) is 1-(2,3-dimethylphenyl)but-2-en-1-one.
What is the SMILES notation for 1-(2,3-dimethylphenyl)but-2-en-1-one?
The canonical SMILES for 1-(2,3-dimethylphenyl)but-2-en-1-one is CC=CC(=O)c1cccc(C)c1C.
What is the InChIKey of 1-(2,3-dimethylphenyl)but-2-en-1-one?
The InChIKey is RMMMMHVVUSFVID-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O/c1-4-6-12(13)11-8-5-7-9(2)10(11)3/h4-8H,1-3H3.
What are the key properties of 1-(2,3-dimethylphenyl)but-2-en-1-one?
1-(2,3-dimethylphenyl)but-2-en-1-one has a molecular weight of 174.24 g/mol, XLogP of 3.06, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dimethylphenyl)but-2-en-1-one is sourced from PubChem (CID 54274552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).