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1000018-26-7 molecular structure
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methyl N-(2,2,4-trimethyl-3-oxo-1-phenylpentyl)carbamate

ChemBase ID: 44790
Molecular Formular: C16H23NO3
Molecular Mass: 277.35872
Monoisotopic Mass: 277.1677936
SMILES and InChIs

SMILES:
C(C(NC(=O)OC)c1ccccc1)(C(=O)C(C)C)(C)C
Canonical SMILES:
COC(=O)NC(C(C(=O)C(C)C)(C)C)c1ccccc1
InChI:
InChI=1S/C16H23NO3/c1-11(2)14(18)16(3,4)13(17-15(19)20-5)12-9-7-6-8-10-12/h6-11,13H,1-5H3,(H,17,19)
InChIKey:
JYMRVVBXWDNNKU-UHFFFAOYSA-N

Cite this record

CBID:44790 http://www.chembase.cn/molecule-44790.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl N-(2,2,4-trimethyl-3-oxo-1-phenylpentyl)carbamate
IUPAC Traditional name
methyl N-(2,2,4-trimethyl-3-oxo-1-phenylpentyl)carbamate
Synonyms
Methyl N-(2,2,4-trimethyl-3-oxo-1-phenylpentyl)-carbamate
Methyl N-(2,2,4-trimethyl-3-oxo-1-phenylpent-1-yl)carbamate
methyl N-(2,2,4-trimethyl-3-oxo-1-phenylpentyl)carbamate
CAS Number
1000018-26-7
MDL Number
MFCD09864844
PubChem SID
162049553
PubChem CID
9970733

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 9970733 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.262819  H Acceptors
H Donor LogD (pH = 5.5) 3.9840634 
LogD (pH = 7.4) 3.9840634  Log P 3.9840634 
Molar Refractivity 77.881 cm3 Polarizability 30.712399 Å3
Polar Surface Area 55.4 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
Irritant expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false 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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