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121823-85-6 molecular structure
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1,3-diethyl 2-methyl-2-(3-methylbutyl)propanedioate

ChemBase ID: 85655
Molecular Formular: C13H24O4
Molecular Mass: 244.32726
Monoisotopic Mass: 244.16745925
SMILES and InChIs

SMILES:
O=C(C(C(=O)OCC)(CCC(C)C)C)OCC
Canonical SMILES:
CCOC(=O)C(C(=O)OCC)(CCC(C)C)C
InChI:
InChI=1S/C13H24O4/c1-6-16-11(14)13(5,9-8-10(3)4)12(15)17-7-2/h10H,6-9H2,1-5H3
InChIKey:
LFMBZEGLMSBWHG-UHFFFAOYSA-N

Cite this record

CBID:85655 http://www.chembase.cn/molecule-85655.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,3-diethyl 2-methyl-2-(3-methylbutyl)propanedioate
IUPAC Traditional name
1,3-diethyl 2-methyl-2-(3-methylbutyl)propanedioate
Synonyms
diethyl 2-isopentyl-2-methylmalonate
CAS Number
121823-85-6
MDL Number
MFCD00053035
PubChem SID
162072771
PubChem CID
233614

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 233614 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.3940125  LogD (pH = 7.4) 3.3940125 
Log P 3.3940125  Molar Refractivity 65.4503 cm3
Polarizability 26.221226 Å3 Polar Surface Area 52.6 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
TECH expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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