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710307-99-6 molecular structure
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N-[(4-methylphenyl)methyl]-3-oxobutanamide

ChemBase ID: 259157
Molecular Formular: C12H15NO2
Molecular Mass: 205.253
Monoisotopic Mass: 205.11027873
SMILES and InChIs

SMILES:
C(=O)(CC(=O)C)NCc1ccc(cc1)C
Canonical SMILES:
O=C(CC(=O)C)NCc1ccc(cc1)C
InChI:
InChI=1S/C12H15NO2/c1-9-3-5-11(6-4-9)8-13-12(15)7-10(2)14/h3-6H,7-8H2,1-2H3,(H,13,15)
InChIKey:
VEIYXUWSYZVVJQ-UHFFFAOYSA-N

Cite this record

CBID:259157 http://www.chembase.cn/molecule-259157.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-[(4-methylphenyl)methyl]-3-oxobutanamide
IUPAC Traditional name
N-[(4-methylphenyl)methyl]-3-oxobutanamide
Synonyms
N-[(4-methylphenyl)methyl]-3-oxobutanamide
N-(4-methylbenzyl)-3-oxobutanamide
CAS Number
710307-99-6
MDL Number
MFCD03584671
PubChem SID
164315067
PubChem CID
4100581

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 4100581 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.938033  H Acceptors
H Donor LogD (pH = 5.5) 1.6531346 
LogD (pH = 7.4) 1.6530105  Log P 1.6531363 
Molar Refractivity 58.9116 cm3 Polarizability 22.576054 Å3
Polar Surface Area 46.17 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Hydrophobicity(logP)
1.327 expand Show data source
Purity
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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