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10237-77-1 molecular structure
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3-hydroxypentanoic acid

ChemBase ID: 125387
Molecular Formular: C5H10O3
Molecular Mass: 118.1311
Monoisotopic Mass: 118.06299418
SMILES and InChIs

SMILES:
O=C(O)CC(O)CC
Canonical SMILES:
CCC(CC(=O)O)O
InChI:
InChI=1S/C5H10O3/c1-2-4(6)3-5(7)8/h4,6H,2-3H2,1H3,(H,7,8)
InChIKey:
REKYPYSUBKSCAT-UHFFFAOYSA-N

Cite this record

CBID:125387 http://www.chembase.cn/molecule-125387.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-hydroxypentanoic acid
IUPAC Traditional name
β-hydroxyvalerate
Synonyms
3-Hydroxyvalerate
3-Hydroxy valeric acid
beta-Hydroxyvaleric acid
beta-Hydroxypentanoate
3-Hydroxypentanoic acid
CAS Number
10237-77-1
PubChem SID
162219737
PubChem CID
107802
Chemspider ID
96952
Wikipedia Title
3-Hydroxypentanoic_acid

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.5584025  H Acceptors
H Donor LogD (pH = 5.5) -0.85199946 
LogD (pH = 7.4) -2.6256552  Log P 0.13551639 
Molar Refractivity 27.9881 cm3 Polarizability 11.1556 Å3
Polar Surface Area 57.53 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

Wikipedia Wikipedia

REFERENCES

REFERENCES

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PATENTS

PATENTS

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