3-methyl-4-(3-methylphenyl)but-3-en-2-one

C12H14O — CID 67408279

IUPAC3-methyl-4-(3-methylphenyl)but-3-en-2-one
SMILESCC(=O)C(C)=Cc1cccc(C)c1
InChIInChI=1S/C12H14O/c1-9-5-4-6-12(7-9)8-10(2)11(3)13/h4-8H,1-3H3
InChIKeyGYFZVGVDUKJICN-UHFFFAOYSA-N
MW174.24 g/mol
LogP2.99
Rot. Bonds2

About 3-methyl-4-(3-methylphenyl)but-3-en-2-one

3-methyl-4-(3-methylphenyl)but-3-en-2-one (PubChem CID 67408279) has the molecular formula C12H14O and a molecular weight of 174.24 g/mol. Its IUPAC name is 3-methyl-4-(3-methylphenyl)but-3-en-2-one.

Molecular Properties

Compound Name3-methyl-4-(3-methylphenyl)but-3-en-2-one
PubChem CID67408279
Molecular FormulaC12H14O
Molecular Weight174.24 g/mol
Exact Mass174.10
IUPAC Name3-methyl-4-(3-methylphenyl)but-3-en-2-one
SMILESCC(=O)C(C)=Cc1cccc(C)c1
InChIInChI=1S/C12H14O/c1-9-5-4-6-12(7-9)8-10(2)11(3)13/h4-8H,1-3H3
InChIKeyGYFZVGVDUKJICN-UHFFFAOYSA-N
XLogP2.99
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 ≤ 52.99
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

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CID 12625550
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(E)-4-methyl-5-(3-methylphenyl)pent-4-enal
CID 58390610
2-cyano-3-(3-methylphenyl)prop-2-enamide
CID 3601300
(E)-4-(4-bromo-3-fluorophenyl)-3-methylbut-3-en-2-one
CID 103090855
(2Z)-3,3-dimethyl-2-[(3-methylphenyl)methylidene]butanal
CID 115022693
(E)-3-methyl-4-(3-methylphenyl)but-3-en-2-amine
CID 103091736
2-benzylidene-N-(3-methylphenyl)-3-oxobutanamide
CID 78119677
3-[(Z)-2-(3-hydroxyphenyl)ethenyl]phenol;3-[(E)-2-(3-methylphenyl)ethenyl]phenol
CID 159541553
2-methyl-3-(3-phenylphenyl)prop-2-enoic acid
CID 68509720
acetic acid;azane;1,3-xylene
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(E)-2-amino-4-(3-methylphenyl)but-3-enoic acid
CID 105444865

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-(3-methylphenyl)but-3-en-2-one?
The IUPAC name of 3-methyl-4-(3-methylphenyl)but-3-en-2-one (CID 67408279) is 3-methyl-4-(3-methylphenyl)but-3-en-2-one.
What is the SMILES notation for 3-methyl-4-(3-methylphenyl)but-3-en-2-one?
The canonical SMILES for 3-methyl-4-(3-methylphenyl)but-3-en-2-one is CC(=O)C(C)=Cc1cccc(C)c1.
What is the InChIKey of 3-methyl-4-(3-methylphenyl)but-3-en-2-one?
The InChIKey is GYFZVGVDUKJICN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O/c1-9-5-4-6-12(7-9)8-10(2)11(3)13/h4-8H,1-3H3.
What are the key properties of 3-methyl-4-(3-methylphenyl)but-3-en-2-one?
3-methyl-4-(3-methylphenyl)but-3-en-2-one has a molecular weight of 174.24 g/mol, XLogP of 2.99, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(3-methylphenyl)but-3-en-2-one is sourced from PubChem (CID 67408279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).