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4354-56-7 molecular structure
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6-cyclohexylhexanoic acid

ChemBase ID: 812859
Molecular Formular: C12H22O2
Molecular Mass: 198.30188
Monoisotopic Mass: 198.16197994
SMILES and InChIs

SMILES:
C(=O)(CCCCCC1CCCCC1)O
Canonical SMILES:
OC(=O)CCCCCC1CCCCC1
InChI:
InChI=1S/C12H22O2/c13-12(14)10-6-2-5-9-11-7-3-1-4-8-11/h11H,1-10H2,(H,13,14)
InChIKey:
FIDNHQYXZUPELG-UHFFFAOYSA-N

Cite this record

CBID:812859 http://www.chembase.cn/molecule-812859.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-cyclohexylhexanoic acid
IUPAC Traditional name
6-cyclohexylhexanoic acid
Synonyms
6-CYCLOHEXYL-HEXANOIC ACID
CAS Number
4354-56-7

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O33603 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O33603 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.9580417  H Acceptors
H Donor LogD (pH = 5.5) 3.2059069 
LogD (pH = 7.4) 1.4476346  Log P 3.8570325 
Molar Refractivity 56.825 cm3 Polarizability 22.611057 Å3
Polar Surface Area 37.3 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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