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306935-15-9 molecular structure
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3-(methoxycarbonyl)-1,2,2-trimethylcyclopentane-1-carboxylic acid

ChemBase ID: 74142
Molecular Formular: C11H18O4
Molecular Mass: 214.25822
Monoisotopic Mass: 214.12050906
SMILES and InChIs

SMILES:
O(C(=O)C1C(C)(C(CC1)(C(=O)O)C)C)C
Canonical SMILES:
COC(=O)C1CCC(C1(C)C)(C)C(=O)O
InChI:
InChI=1S/C11H18O4/c1-10(2)7(8(12)15-4)5-6-11(10,3)9(13)14/h7H,5-6H2,1-4H3,(H,13,14)
InChIKey:
VFNNTVXOZWMVGX-UHFFFAOYSA-N

Cite this record

CBID:74142 http://www.chembase.cn/molecule-74142.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(methoxycarbonyl)-1,2,2-trimethylcyclopentane-1-carboxylic acid
IUPAC Traditional name
3-(methoxycarbonyl)-1,2,2-trimethylcyclopentane-1-carboxylic acid
Synonyms
3-(methoxycarbonyl)-1,2,2-trimethylcyclopentane-1-carboxylic acid
3-Methoxycarbonyl-1,2,2-trimethylcyclopentane-1-carboxylic acid
1,2,2-Trimethyl-cyclopentane-1,3-dicarboxylic acid 3-methyl ester
CAS Number
306935-15-9
MDL Number
MFCD00729045
PubChem SID
162039061
PubChem CID
274491

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 274491 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.422305  H Acceptors
H Donor LogD (pH = 5.5) 0.84626734 
LogD (pH = 7.4) -0.9134008  Log P 1.957307 
Molar Refractivity 53.7786 cm3 Polarizability 21.596575 Å3
Polar Surface Area 63.6 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
62-64°C expand Show data source
Partition Coefficient
1.541 expand Show data source
Storage Warning
Irritant expand Show data source
Purity
95+% expand Show data source
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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