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42882-19-9 molecular structure
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2-(5-oxo-2-phenylcyclopent-1-en-1-yl)acetic acid

ChemBase ID: 11698
Molecular Formular: C13H12O3
Molecular Mass: 216.23258
Monoisotopic Mass: 216.07864424
SMILES and InChIs

SMILES:
C1(=C(CCC1=O)c1ccccc1)CC(=O)O
Canonical SMILES:
OC(=O)CC1=C(CCC1=O)c1ccccc1
InChI:
InChI=1S/C13H12O3/c14-12-7-6-10(11(12)8-13(15)16)9-4-2-1-3-5-9/h1-5H,6-8H2,(H,15,16)
InChIKey:
GMVRVPYITUYSHB-UHFFFAOYSA-N

Cite this record

CBID:11698 http://www.chembase.cn/molecule-11698.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(5-oxo-2-phenylcyclopent-1-en-1-yl)acetic acid
IUPAC Traditional name
(5-oxo-2-phenylcyclopent-1-en-1-yl)acetic acid
Synonyms
(5-Oxo-2-phenyl-cyclopent-1-enyl)-acetic acid
(5-oxo-2-phenylcyclopent-1-en-1-yl)acetic acid
CAS Number
42882-19-9
MDL Number
MFCD01839088
PubChem SID
160975005
PubChem CID
236718

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 236718 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.313475  H Acceptors
H Donor LogD (pH = 5.5) 0.8652836 
LogD (pH = 7.4) -0.8759166  Log P 2.077225 
Molar Refractivity 59.7402 cm3 Polarizability 22.90489 Å3
Polar Surface Area 54.37 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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