Home > Compound List > Compound details
668485-40-3 molecular structure
click picture or here to close

(2R)-2-(hydroxymethyl)hexanoic acid

ChemBase ID: 797748
Molecular Formular: C7H14O3
Molecular Mass: 146.18426
Monoisotopic Mass: 146.09429431
SMILES and InChIs

SMILES:
C(=O)([C@H](CCCC)CO)O
Canonical SMILES:
CCCC[C@@H](C(=O)O)CO
InChI:
InChI=1S/C7H14O3/c1-2-3-4-6(5-8)7(9)10/h6,8H,2-5H2,1H3,(H,9,10)/t6-/m1/s1
InChIKey:
ICBHDGOFKNWYJO-ZCFIWIBFSA-N

Cite this record

CBID:797748 http://www.chembase.cn/molecule-797748.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2R)-2-(hydroxymethyl)hexanoic acid
IUPAC Traditional name
(2R)-2-(hydroxymethyl)hexanoic acid
Synonyms
(R)-2-Hydroxymethyl-hexanoic acid
CAS Number
668485-40-3

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O9707 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O9707 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.7206326  H Acceptors
H Donor LogD (pH = 5.5) 0.22774191 
LogD (pH = 7.4) -1.5497942  Log P 1.0731113 
Molar Refractivity 37.4228 cm3 Polarizability 14.798881 Å3
Polar Surface Area 57.53 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle