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306935-16-0 molecular structure
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3-(methoxycarbonyl)-2,2,3-trimethylcyclopentane-1-carboxylic acid

ChemBase ID: 74143
Molecular Formular: C11H18O4
Molecular Mass: 214.25822
Monoisotopic Mass: 214.12050906
SMILES and InChIs

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

Cite this record

CBID:74143 http://www.chembase.cn/molecule-74143.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(methoxycarbonyl)-2,2,3-trimethylcyclopentane-1-carboxylic acid
IUPAC Traditional name
3-(methoxycarbonyl)-2,2,3-trimethylcyclopentane-1-carboxylic acid
Synonyms
3-(Methoxycarbonyl)-2,2,3-trimethylcyclopentane-1-carboxylic acid
CAS Number
306935-16-0
MDL Number
MFCD00729046
PubChem SID
162039062
PubChem CID
2736737

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
Apollo Scientific
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Data Source Data ID
PubChem 2736737 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.466898  H Acceptors
H Donor LogD (pH = 5.5) 0.8871019 
LogD (pH = 7.4) -0.8782467  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 Bioassay(PubChem)
Melting Point
74-78°C expand Show data source
Storage Warning
Irritant expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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