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14111-33-2 molecular structure
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1,3-diethyl 2-[(4-methylphenyl)methylidene]propanedioate

ChemBase ID: 43033
Molecular Formular: C15H18O4
Molecular Mass: 262.30102
Monoisotopic Mass: 262.12050906
SMILES and InChIs

SMILES:
C(=Cc1ccc(cc1)C)(C(=O)OCC)C(=O)OCC
Canonical SMILES:
CCOC(=O)C(=Cc1ccc(cc1)C)C(=O)OCC
InChI:
InChI=1S/C15H18O4/c1-4-18-14(16)13(15(17)19-5-2)10-12-8-6-11(3)7-9-12/h6-10H,4-5H2,1-3H3
InChIKey:
UEKBMHTZKUMANN-UHFFFAOYSA-N

Cite this record

CBID:43033 http://www.chembase.cn/molecule-43033.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,3-diethyl 2-[(4-methylphenyl)methylidene]propanedioate
IUPAC Traditional name
1,3-diethyl 2-[(4-methylphenyl)methylidene]propanedioate
Synonyms
Diethyl 2-[(4-methylphenyl)methylene]malonate
CAS Number
14111-33-2
MDL Number
MFCD00524854
PubChem SID
162047796
PubChem CID
641322

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 641322 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.7088215  LogD (pH = 7.4) 3.7088215 
Log P 3.7088215  Molar Refractivity 73.2108 cm3
Polarizability 28.185743 Å3 Polar Surface Area 52.6 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
LMS °C expand Show data source
Storage Warning
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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