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13468-88-7 molecular structure
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4-methylcyclohex-4-ene-1,2-dicarboxylic acid

ChemBase ID: 56073
Molecular Formular: C9H12O4
Molecular Mass: 184.18918
Monoisotopic Mass: 184.07355886
SMILES and InChIs

SMILES:
C1=C(CC(C(C1)C(=O)O)C(=O)O)C
Canonical SMILES:
CC1=CCC(C(C1)C(=O)O)C(=O)O
InChI:
InChI=1S/C9H12O4/c1-5-2-3-6(8(10)11)7(4-5)9(12)13/h2,6-7H,3-4H2,1H3,(H,10,11)(H,12,13)
InChIKey:
YZPUIHVHPSUCHD-UHFFFAOYSA-N

Cite this record

CBID:56073 http://www.chembase.cn/molecule-56073.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-methylcyclohex-4-ene-1,2-dicarboxylic acid
IUPAC Traditional name
4-methylcyclohex-4-ene-1,2-dicarboxylic acid
Synonyms
4-METHYL-4-CYCLOHEXENE-1,2-DICARBOXYLIC ACID
4-Methylcyclohex-4-ene-1,2-dicarboxylic acid
CAS Number
13468-88-7
MDL Number
MFCD00019416
PubChem SID
162060836
PubChem CID
263032

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 263032 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.9291675  H Acceptors
H Donor LogD (pH = 5.5) -0.7043033 
LogD (pH = 7.4) -3.6371083  Log P 0.99434066 
Molar Refractivity 45.4844 cm3 Polarizability 17.458984 Å3
Polar Surface Area 74.6 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
TSCA Listed
false expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 05208462 external link
MP Biomedicals Rare Chemical collection

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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