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1007125-14-5 molecular structure
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(1S,3S)-3-(hydroxymethyl)cyclopentan-1-ol

ChemBase ID: 304471
Molecular Formular: C6H12O2
Molecular Mass: 116.15828
Monoisotopic Mass: 116.08372962
SMILES and InChIs

SMILES:
C1[C@@H](C[C@H](C1)O)CO
Canonical SMILES:
OC[C@H]1CC[C@@H](C1)O
InChI:
InChI=1S/C6H12O2/c7-4-5-1-2-6(8)3-5/h5-8H,1-4H2/t5-,6-/m0/s1
InChIKey:
ZBAXTIFHKIGLEJ-WDSKDSINSA-N

Cite this record

CBID:304471 http://www.chembase.cn/molecule-304471.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1S,3S)-3-(hydroxymethyl)cyclopentan-1-ol
IUPAC Traditional name
(1S,3S)-3-(hydroxymethyl)cyclopentan-1-ol
Synonyms
NNP
3-(Hydroxymethyl)cyclopentanol
CAS Number
1007125-14-5

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
BioBioPha BBP00666
Data Source Data ID Price
BioBioPha
BBP00666 Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.043083  H Acceptors
H Donor LogD (pH = 5.5) -0.235581 
LogD (pH = 7.4) -0.235581  Log P -0.235581 
Molar Refractivity 31.0748 cm3 Polarizability 12.306064 Å3
Polar Surface Area 40.46 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Bioassay(PubChem)
Apperance
Oil expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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