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42038-75-5 molecular structure
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methyl 7-[(3S)-3-hydroxy-5-oxocyclopent-1-en-1-yl]heptanoate

ChemBase ID: 149542
Molecular Formular: C13H20O4
Molecular Mass: 240.2955
Monoisotopic Mass: 240.13615912
SMILES and InChIs

SMILES:
COC(=O)CCCCCCC1=C[C@H](CC1=O)O
Canonical SMILES:
COC(=O)CCCCCCC1=C[C@H](CC1=O)O
InChI:
InChI=1S/C13H20O4/c1-17-13(16)7-5-3-2-4-6-10-8-11(14)9-12(10)15/h8,11,14H,2-7,9H2,1H3/t11-/m1/s1
InChIKey:
PQKUWAVOSCVDCT-LLVKDONJSA-N

Cite this record

CBID:149542 http://www.chembase.cn/molecule-149542.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 7-[(3S)-3-hydroxy-5-oxocyclopent-1-en-1-yl]heptanoate
IUPAC Traditional name
methyl 7-[(3S)-3-hydroxy-5-oxocyclopent-1-en-1-yl]heptanoate
Synonyms
Methyl (S)-(-)-3-hydroxy-5-oxo-1-cyclopentene-1-heptanoate
(S)-(-)-3-羟基-5-氧代-1-环戊烯-1-庚酸甲酯
CAS Number
42038-75-5
MDL Number
MFCD00799562
PubChem SID
24870867
162243707
PubChem CID
10823960

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
473073 external link Add to cart Please log in.
Data Source Data ID
PubChem 10823960 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.649452  H Acceptors
H Donor LogD (pH = 5.5) 1.8551602 
LogD (pH = 7.4) 1.8551602  Log P 1.8551602 
Molar Refractivity 64.4988 cm3 Polarizability 25.185602 Å3
Polar Surface Area 63.6 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
59-62 °C(lit.) expand Show data source
Optical Rotation
[α]20/D -10.4°, c = 1 in chloroform expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Purity
98% expand Show data source
Optical Purity
ee: 97% (HPLC) expand Show data source
Empirical Formula (Hill Notation)
C13H20O4 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 473073 external link
Packaging
100, 500 mg in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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