1-(3-methylphenyl)but-3-en-1-one

C11H12O — CID 61380184

IUPAC1-(3-methylphenyl)but-3-en-1-one
SMILESC=CCC(=O)c1cccc(C)c1
InChIInChI=1S/C11H12O/c1-3-5-11(12)10-7-4-6-9(2)8-10/h3-4,6-8H,1,5H2,2H3
InChIKeyDGBWYDIXIVCWSF-UHFFFAOYSA-N
MW160.22 g/mol
LogP2.75
Rot. Bonds3

About 1-(3-methylphenyl)but-3-en-1-one

1-(3-methylphenyl)but-3-en-1-one (PubChem CID 61380184) has the molecular formula C11H12O and a molecular weight of 160.22 g/mol. Its IUPAC name is 1-(3-methylphenyl)but-3-en-1-one.

Molecular Properties

Compound Name1-(3-methylphenyl)but-3-en-1-one
PubChem CID61380184
Molecular FormulaC11H12O
Molecular Weight160.22 g/mol
Exact Mass160.09
IUPAC Name1-(3-methylphenyl)but-3-en-1-one
SMILESC=CCC(=O)c1cccc(C)c1
InChIInChI=1S/C11H12O/c1-3-5-11(12)10-7-4-6-9(2)8-10/h3-4,6-8H,1,5H2,2H3
InChIKeyDGBWYDIXIVCWSF-UHFFFAOYSA-N
XLogP2.75
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.22
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(3-propan-2-yloxyphenyl)but-3-en-1-one
CID 116659453
2-methylidene-1-(3-methylphenyl)but-3-en-1-one
CID 123630656
1-(3-methylphenyl)butan-1-one
CID 4304992
4-methyl-1-(3-methylphenyl)pent-4-en-1-one
CID 114473491
1-(3-methylphenyl)-3-sulfanylpropan-1-one
CID 116830819
4-(3-methylphenyl)-4-oxobutanoic acid
CID 2760002
1-(4-bromo-3-methylphenyl)but-3-en-1-one
CID 114964272
1-(2-methyl-4-pyridinyl)but-3-en-1-one
CID 106754566
[2-(3-methylphenyl)-2-oxoethyl] 2-methylprop-2-enoate
CID 139830692
bis(3-methylphenyl)methanone
CID 17848
3-(methylamino)-1-(3-methylphenyl)propan-1-one
CID 83695895
S-[2-(3-methylphenyl)-2-oxoethyl] ethanethioate
CID 143157663

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylphenyl)but-3-en-1-one?
The IUPAC name of 1-(3-methylphenyl)but-3-en-1-one (CID 61380184) is 1-(3-methylphenyl)but-3-en-1-one.
What is the SMILES notation for 1-(3-methylphenyl)but-3-en-1-one?
The canonical SMILES for 1-(3-methylphenyl)but-3-en-1-one is C=CCC(=O)c1cccc(C)c1.
What is the InChIKey of 1-(3-methylphenyl)but-3-en-1-one?
The InChIKey is DGBWYDIXIVCWSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O/c1-3-5-11(12)10-7-4-6-9(2)8-10/h3-4,6-8H,1,5H2,2H3.
What are the key properties of 1-(3-methylphenyl)but-3-en-1-one?
1-(3-methylphenyl)but-3-en-1-one has a molecular weight of 160.22 g/mol, XLogP of 2.75, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylphenyl)but-3-en-1-one is sourced from PubChem (CID 61380184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).