1-(2-ethylphenyl)-3-methylbutan-2-one

C13H18O — CID 20612116

IUPAC1-(2-ethylphenyl)-3-methylbutan-2-one
SMILESCCc1ccccc1CC(=O)C(C)C
InChIInChI=1S/C13H18O/c1-4-11-7-5-6-8-12(11)9-13(14)10(2)3/h5-8,10H,4,9H2,1-3H3
InChIKeyLSVRTVCXRLLHSS-UHFFFAOYSA-N
MW190.29 g/mol
LogP3.02
Rot. Bonds4

About 1-(2-ethylphenyl)-3-methylbutan-2-one

1-(2-ethylphenyl)-3-methylbutan-2-one (PubChem CID 20612116) has the molecular formula C13H18O and a molecular weight of 190.29 g/mol. Its IUPAC name is 1-(2-ethylphenyl)-3-methylbutan-2-one.

Molecular Properties

Compound Name1-(2-ethylphenyl)-3-methylbutan-2-one
PubChem CID20612116
Molecular FormulaC13H18O
Molecular Weight190.29 g/mol
Exact Mass190.14
IUPAC Name1-(2-ethylphenyl)-3-methylbutan-2-one
SMILESCCc1ccccc1CC(=O)C(C)C
InChIInChI=1S/C13H18O/c1-4-11-7-5-6-8-12(11)9-13(14)10(2)3/h5-8,10H,4,9H2,1-3H3
InChIKeyLSVRTVCXRLLHSS-UHFFFAOYSA-N
XLogP3.02
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.29
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 1-(2-ethylphenyl)-3-methylbutan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-methyl-1-[2-(2-oxopropyl)phenyl]butan-2-one
CID 138721805
(3S,4R)-3-amino-1-(2-ethylphenyl)-4,5-dimethylhexan-2-one
CID 90335969
carbonic acid;1,2-diethylbenzene
CID 89388803
3-methyl-1-naphthalen-1-ylbutan-2-one
CID 12922161
azane;2-(2-ethylphenyl)acetic acid
CID 70384426
2-(2-ethylphenyl)acetic acid;hydrate;hydrochloride
CID 67720112
1,2-diethylbenzene;hydrobromide
CID 174973685
N-[(2-ethylphenyl)methyl]-2-methylpropanamide
CID 64694185
1-(3-methyl-2-oxobutyl)anthracene-9,10-dione
CID 143724181
N-methyl-2-(3-methyl-2-oxobutyl)benzenesulfonamide
CID 63199232
1-(3-ethyl-2-pyridinyl)-2-methylpropan-1-one
CID 82730826
S-bromo 2-(2-ethylphenyl)ethanethioate
CID 145397533

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethylphenyl)-3-methylbutan-2-one?
The IUPAC name of 1-(2-ethylphenyl)-3-methylbutan-2-one (CID 20612116) is 1-(2-ethylphenyl)-3-methylbutan-2-one.
What is the SMILES notation for 1-(2-ethylphenyl)-3-methylbutan-2-one?
The canonical SMILES for 1-(2-ethylphenyl)-3-methylbutan-2-one is CCc1ccccc1CC(=O)C(C)C.
What is the InChIKey of 1-(2-ethylphenyl)-3-methylbutan-2-one?
The InChIKey is LSVRTVCXRLLHSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O/c1-4-11-7-5-6-8-12(11)9-13(14)10(2)3/h5-8,10H,4,9H2,1-3H3.
What are the key properties of 1-(2-ethylphenyl)-3-methylbutan-2-one?
1-(2-ethylphenyl)-3-methylbutan-2-one has a molecular weight of 190.29 g/mol, XLogP of 3.02, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethylphenyl)-3-methylbutan-2-one is sourced from PubChem (CID 20612116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).