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560-09-8 molecular structure
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(1S,3S)-1,2,2-trimethylcyclopentane-1,3-dicarboxylic acid

ChemBase ID: 163562
Molecular Formular: C10H16O4
Molecular Mass: 200.23164
Monoisotopic Mass: 200.10485899
SMILES and InChIs

SMILES:
[C@@H]1(CC[C@](C1(C)C)(C)C(=O)O)C(=O)O
Canonical SMILES:
OC(=O)[C@H]1CC[C@](C1(C)C)(C)C(=O)O
InChI:
InChI=1S/C10H16O4/c1-9(2)6(7(11)12)4-5-10(9,3)8(13)14/h6H,4-5H2,1-3H3,(H,11,12)(H,13,14)/t6-,10-/m1/s1
InChIKey:
LSPHULWDVZXLIL-LHLIQPBNSA-N

Cite this record

CBID:163562 http://www.chembase.cn/molecule-163562.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1S,3S)-1,2,2-trimethylcyclopentane-1,3-dicarboxylic acid
IUPAC Traditional name
(1S,3S)-1,2,2-trimethylcyclopentane-1,3-dicarboxylic acid
Synonyms
(1S,3R)-1,2,2-Trimethyl-1,3-cyclopentanedicarboxylic Acid
cis-(-)-Camphoric Acid
(-)-Camphoric Acid
L-Camphoric Acid
(1S,3R)-Camphoric Acid
CAS Number
560-09-8
PubChem SID
162257697
PubChem CID
700668

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC C165900 external link Add to cart
PubChem 700668 external link
Data Source Data ID Price
TRC
C165900 external link Add to cart Please log in.
Data Source Data ID
PubChem 700668 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.06621  H Acceptors
H Donor LogD (pH = 5.5) -0.4023106 
LogD (pH = 7.4) -3.8919137  Log P 1.8114128 
Molar Refractivity 49.0095 cm3 Polarizability 19.531307 Å3
Polar Surface Area 74.6 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
DMSO expand Show data source
Ethanol expand Show data source
Methanol expand Show data source
Apperance
White Solid expand Show data source
Melting Point
175-178°C expand Show data source
Storage Condition
Refrigerator expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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