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54996-33-7 molecular structure
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7-[(3R)-3-hydroxy-5-oxocyclopent-1-en-1-yl]heptanoic acid

ChemBase ID: 149263
Molecular Formular: C12H18O4
Molecular Mass: 226.26892
Monoisotopic Mass: 226.12050906
SMILES and InChIs

SMILES:
C1[C@H](C=C(C1=O)CCCCCCC(=O)O)O
Canonical SMILES:
OC(=O)CCCCCCC1=C[C@@H](CC1=O)O
InChI:
InChI=1S/C12H18O4/c13-10-7-9(11(14)8-10)5-3-1-2-4-6-12(15)16/h7,10,13H,1-6,8H2,(H,15,16)/t10-/m0/s1
InChIKey:
IXOFUWJRSYPKSX-JTQLQIEISA-N

Cite this record

CBID:149263 http://www.chembase.cn/molecule-149263.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
7-[(3R)-3-hydroxy-5-oxocyclopent-1-en-1-yl]heptanoic acid
IUPAC Traditional name
7-[(3R)-3-hydroxy-5-oxocyclopent-1-en-1-yl]heptanoic acid
Synonyms
(R)-(+)-3-Hydroxy-5-oxo-1-cyclopentene-1-heptanoic acid
(R)-(+)-3-羟基-5-氧代-1-环戊烯-1-庚酸
CAS Number
54996-33-7
MDL Number
MFCD18711938
PubChem SID
24870864
162243431
PubChem CID
16213149

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
473057 external link Add to cart Please log in.
Data Source Data ID
PubChem 16213149 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.40044  H Acceptors
H Donor LogD (pH = 5.5) 0.5780891 
LogD (pH = 7.4) -1.1783969  Log P 1.7092662 
Molar Refractivity 59.7297 cm3 Polarizability 23.108076 Å3
Polar Surface Area 74.6 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
40-43 °C(lit.) expand Show data source
Flash Point
>113 °C expand Show data source
>235.4 °F expand Show data source
Optical Rotation
[α]22/D +17°, c = 1 in chloroform expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
96% expand Show data source
Empirical Formula (Hill Notation)
C12H18O4 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 473057 external link
Packaging
500 mg in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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