1-(3-methylphenyl)butan-1-one

C11H14O — CID 4304992

IUPAC1-(3-methylphenyl)butan-1-one
SMILESCCCC(=O)c1cccc(C)c1
InChIInChI=1S/C11H14O/c1-3-5-11(12)10-7-4-6-9(2)8-10/h4,6-8H,3,5H2,1-2H3
InChIKeyHFIOTNXMNPDTLO-UHFFFAOYSA-N
MW162.23 g/mol
LogP2.98
Rot. Bonds3

About 1-(3-methylphenyl)butan-1-one

1-(3-methylphenyl)butan-1-one (PubChem CID 4304992) has the molecular formula C11H14O and a molecular weight of 162.23 g/mol. Its IUPAC name is 1-(3-methylphenyl)butan-1-one.

Molecular Properties

Compound Name1-(3-methylphenyl)butan-1-one
PubChem CID4304992
Molecular FormulaC11H14O
Molecular Weight162.23 g/mol
Exact Mass162.10
IUPAC Name1-(3-methylphenyl)butan-1-one
SMILESCCCC(=O)c1cccc(C)c1
InChIInChI=1S/C11H14O/c1-3-5-11(12)10-7-4-6-9(2)8-10/h4,6-8H,3,5H2,1-2H3
InChIKeyHFIOTNXMNPDTLO-UHFFFAOYSA-N
XLogP2.98
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.23
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-(3-methylphenyl)-3-sulfanylpropan-1-one
CID 116830819
4-(3-methylphenyl)-4-oxobutanoic acid
CID 2760002
1-(3-bromophenyl)butan-1-one
CID 18417701
ethane;2-(2-methylphenyl)acetonitrile;1-(3-methylphenyl)butan-1-one
CID 169248948
3-(methylamino)-1-(3-methylphenyl)propan-1-one
CID 83695895
4-methyl-1-(3-methylphenyl)pent-4-en-1-one
CID 114473491
ethyl 6-(3-methylphenyl)-6-oxohexanoate
CID 24727324
butanoyl 3-methylbenzoate
CID 174819018
1-phenylbutan-1-one
CID 10315
1-[3-(dimethylamino)phenyl]butan-1-one
CID 67236885
1-(3-methylphenyl)-4-phenylbutan-1-one
CID 54171094
methyl 6-(3-methylphenyl)-6-oxohexanoate
CID 146007506

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylphenyl)butan-1-one?
The IUPAC name of 1-(3-methylphenyl)butan-1-one (CID 4304992) is 1-(3-methylphenyl)butan-1-one.
What is the SMILES notation for 1-(3-methylphenyl)butan-1-one?
The canonical SMILES for 1-(3-methylphenyl)butan-1-one is CCCC(=O)c1cccc(C)c1.
What is the InChIKey of 1-(3-methylphenyl)butan-1-one?
The InChIKey is HFIOTNXMNPDTLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O/c1-3-5-11(12)10-7-4-6-9(2)8-10/h4,6-8H,3,5H2,1-2H3.
What are the key properties of 1-(3-methylphenyl)butan-1-one?
1-(3-methylphenyl)butan-1-one has a molecular weight of 162.23 g/mol, XLogP of 2.98, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylphenyl)butan-1-one is sourced from PubChem (CID 4304992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).