3-methyl-4-[4-(2-methyl-3-oxobutyl)phenyl]butan-2-one

C16H22O2 — CID 19020081

IUPAC3-methyl-4-[4-(2-methyl-3-oxobutyl)phenyl]butan-2-one
SMILESCC(=O)C(C)Cc1ccc(CC(C)C(C)=O)cc1
InChIInChI=1S/C16H22O2/c1-11(13(3)17)9-15-5-7-16(8-6-15)10-12(2)14(4)18/h5-8,11-12H,9-10H2,1-4H3
InChIKeySZMNBGJPWOYWKV-UHFFFAOYSA-N
MW246.35 g/mol
LogP3.22
Rot. Bonds6

About 3-methyl-4-[4-(2-methyl-3-oxobutyl)phenyl]butan-2-one

3-methyl-4-[4-(2-methyl-3-oxobutyl)phenyl]butan-2-one (PubChem CID 19020081) has the molecular formula C16H22O2 and a molecular weight of 246.35 g/mol. Its IUPAC name is 3-methyl-4-[4-(2-methyl-3-oxobutyl)phenyl]butan-2-one.

Molecular Properties

Compound Name3-methyl-4-[4-(2-methyl-3-oxobutyl)phenyl]butan-2-one
PubChem CID19020081
Molecular FormulaC16H22O2
Molecular Weight246.35 g/mol
Exact Mass246.16
IUPAC Name3-methyl-4-[4-(2-methyl-3-oxobutyl)phenyl]butan-2-one
SMILESCC(=O)C(C)Cc1ccc(CC(C)C(C)=O)cc1
InChIInChI=1S/C16H22O2/c1-11(13(3)17)9-15-5-7-16(8-6-15)10-12(2)14(4)18/h5-8,11-12H,9-10H2,1-4H3
InChIKeySZMNBGJPWOYWKV-UHFFFAOYSA-N
XLogP3.22
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(3R)-3-methyl-4-pyridin-4-ylbutan-2-one
CID 130031436
4-(3,4-dihydroxyphenyl)-3-methylbutan-2-one
CID 77410272
4-(4-hydroxy-3-methylphenyl)-3-methylbutan-2-one
CID 58867976
(3S)-4-[4-(2-acetylcyclopropyl)phenyl]-3-methylbutan-2-one
CID 59123952
methyl-[4-[(2S)-2-methyl-3-oxobutyl]phenoxy]phosphinic acid;molecular hydrogen
CID 159637642
3-amino-5-methylhexan-2-one;3-methyl-4-phenylbutan-2-one
CID 161370399
ethane;3-[4-(2-methylpropyl)phenyl]butan-2-one
CID 144564568
3-methyl-4-(3-propylphenyl)butan-2-one
CID 126489202
3-methyl-4-(1,2-oxazol-4-yl)butan-2-one
CID 79429663
2-amino-3-(4-chlorophenyl)propanoic acid;3-(4-chlorophenyl)-2-methylpropanoic acid
CID 160717719
(2R)-3-[4-[(1R)-1-carboxyethyl]phenyl]-2-methylpropanoic acid
CID 14367773
(2S)-2-methyl-3-(4-propan-2-ylphenyl)propanoate
CID 6956821

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[4-(2-methyl-3-oxobutyl)phenyl]butan-2-one?
The IUPAC name of 3-methyl-4-[4-(2-methyl-3-oxobutyl)phenyl]butan-2-one (CID 19020081) is 3-methyl-4-[4-(2-methyl-3-oxobutyl)phenyl]butan-2-one.
What is the SMILES notation for 3-methyl-4-[4-(2-methyl-3-oxobutyl)phenyl]butan-2-one?
The canonical SMILES for 3-methyl-4-[4-(2-methyl-3-oxobutyl)phenyl]butan-2-one is CC(=O)C(C)Cc1ccc(CC(C)C(C)=O)cc1.
What is the InChIKey of 3-methyl-4-[4-(2-methyl-3-oxobutyl)phenyl]butan-2-one?
The InChIKey is SZMNBGJPWOYWKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O2/c1-11(13(3)17)9-15-5-7-16(8-6-15)10-12(2)14(4)18/h5-8,11-12H,9-10H2,1-4H3.
What are the key properties of 3-methyl-4-[4-(2-methyl-3-oxobutyl)phenyl]butan-2-one?
3-methyl-4-[4-(2-methyl-3-oxobutyl)phenyl]butan-2-one has a molecular weight of 246.35 g/mol, XLogP of 3.22, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[4-(2-methyl-3-oxobutyl)phenyl]butan-2-one is sourced from PubChem (CID 19020081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).