3-methyl-4-(3-propylphenyl)butan-2-one

C14H20O — CID 126489202

IUPAC3-methyl-4-(3-propylphenyl)butan-2-one
SMILESCCCc1cccc(CC(C)C(C)=O)c1
InChIInChI=1S/C14H20O/c1-4-6-13-7-5-8-14(10-13)9-11(2)12(3)15/h5,7-8,10-11H,4,6,9H2,1-3H3
InChIKeyCVJWPLGRRSVWJA-UHFFFAOYSA-N
MW204.31 g/mol
LogP3.41
Rot. Bonds5

About 3-methyl-4-(3-propylphenyl)butan-2-one

3-methyl-4-(3-propylphenyl)butan-2-one (PubChem CID 126489202) has the molecular formula C14H20O and a molecular weight of 204.31 g/mol. Its IUPAC name is 3-methyl-4-(3-propylphenyl)butan-2-one.

Molecular Properties

Compound Name3-methyl-4-(3-propylphenyl)butan-2-one
PubChem CID126489202
Molecular FormulaC14H20O
Molecular Weight204.31 g/mol
Exact Mass204.15
IUPAC Name3-methyl-4-(3-propylphenyl)butan-2-one
SMILESCCCc1cccc(CC(C)C(C)=O)c1
InChIInChI=1S/C14H20O/c1-4-6-13-7-5-8-14(10-13)9-11(2)12(3)15/h5,7-8,10-11H,4,6,9H2,1-3H3
InChIKeyCVJWPLGRRSVWJA-UHFFFAOYSA-N
XLogP3.41
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.31
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

ethyl 2-amino-3-(3-propylphenyl)propanoate;hydrochloride
CID 135364891
3-[3-[2-acetyl-2-[[3-(2-methyl-3-oxobutyl)phenyl]methyl]-3-oxobutyl]phenyl]-2,2-dimethylpropanoic acid
CID 137475002
1-(2-hydroperoxypropyl)-3-propylbenzene
CID 88531628
3-methyl-4-[4-(2-methyl-3-oxobutyl)phenyl]butan-2-one
CID 19020081
3-[3-(2-hydroxyethyl)phenyl]-2-methylpropanoic acid
CID 115112810
ethyl 2-methyl-3-[3-(2-methylpropyl)phenyl]propanoate
CID 134600479
4-[3-(2-methylpropyl)phenyl]butan-2-one
CID 116545690
4-(3,4-dihydroxyphenyl)-3-methylbutan-2-one
CID 77410272
1-phenyl-2-(3-propylphenyl)ethanone
CID 152762612
2-[[3-(2-carboxy-3-oxobutyl)phenyl]methyl]-3-oxobutanoic acid
CID 141240028
1-(3-chlorobutan-2-yl)-3-propylbenzene
CID 116545543
4-[3-(aminomethyl)phenyl]-3-(ethylamino)butan-2-one
CID 70369927

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-(3-propylphenyl)butan-2-one?
The IUPAC name of 3-methyl-4-(3-propylphenyl)butan-2-one (CID 126489202) is 3-methyl-4-(3-propylphenyl)butan-2-one.
What is the SMILES notation for 3-methyl-4-(3-propylphenyl)butan-2-one?
The canonical SMILES for 3-methyl-4-(3-propylphenyl)butan-2-one is CCCc1cccc(CC(C)C(C)=O)c1.
What is the InChIKey of 3-methyl-4-(3-propylphenyl)butan-2-one?
The InChIKey is CVJWPLGRRSVWJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O/c1-4-6-13-7-5-8-14(10-13)9-11(2)12(3)15/h5,7-8,10-11H,4,6,9H2,1-3H3.
What are the key properties of 3-methyl-4-(3-propylphenyl)butan-2-one?
3-methyl-4-(3-propylphenyl)butan-2-one has a molecular weight of 204.31 g/mol, XLogP of 3.41, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(3-propylphenyl)butan-2-one is sourced from PubChem (CID 126489202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).