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931-71-5 molecular structure
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rel-(1r,4r)-cyclohexane-1,4-diol

ChemBase ID: 815853
Molecular Formular: C6H12O2
Molecular Mass: 116.15828
Monoisotopic Mass: 116.08372962
SMILES and InChIs

SMILES:
[C@@H]1(CC[C@H](CC1)O)O
Canonical SMILES:
O[C@@H]1CC[C@@H](CC1)O
InChI:
InChI=1S/C6H12O2/c7-5-1-2-6(8)4-3-5/h5-8H,1-4H2/t5-,6+
InChIKey:
VKONPUDBRVKQLM-OLQVQODUSA-N

Cite this record

CBID:815853 http://www.chembase.cn/molecule-815853.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
rel-(1r,4r)-cyclohexane-1,4-diol
IUPAC Traditional name
rel-(1r,4r)-cyclohexane-1,4-diol
Synonyms
CIS-1,4-CYCLOHEXANEDIOL
CAS Number
931-71-5

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O38881 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O38881 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.951919  H Acceptors
H Donor LogD (pH = 5.5) -0.10602506 
LogD (pH = 7.4) -0.10602508  Log P -0.10602506 
Molar Refractivity 30.945 cm3 Polarizability 12.306064 Å3
Polar Surface Area 40.46 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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