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MFCD00171555 molecular structure
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4-oxo-4-[4-(propan-2-yl)phenyl]but-2-enoic acid

ChemBase ID: 91994
Molecular Formular: C13H14O3
Molecular Mass: 218.24846
Monoisotopic Mass: 218.09429431
SMILES and InChIs

SMILES:
O=C(c1ccc(cc1)C(C)C)/C=C/C(=O)O
Canonical SMILES:
CC(c1ccc(cc1)C(=O)/C=C/C(=O)O)C
InChI:
InChI=1S/C13H14O3/c1-9(2)10-3-5-11(6-4-10)12(14)7-8-13(15)16/h3-9H,1-2H3,(H,15,16)
InChIKey:
RVKCMDZQHQJWAK-UHFFFAOYSA-N

Cite this record

CBID:91994 http://www.chembase.cn/molecule-91994.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-oxo-4-[4-(propan-2-yl)phenyl]but-2-enoic acid
IUPAC Traditional name
4-(4-isopropylphenyl)-4-oxobut-2-enoic acid
Synonyms
3-(4-Isopropylbenzoyl)acrylic acid 98%
MDL Number
MFCD00171555
PubChem SID
162078692
PubChem CID
5702840

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
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Data Source Data ID
PubChem 5702840 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Donor LogD (pH = 5.5) 0.42581844 
LogD (pH = 7.4) -0.52474916  Log P 2.958334 
Molar Refractivity 62.6149 cm3 Polarizability 23.461163 Å3
Polar Surface Area 54.37 Å2 Rotatable Bonds
Lipinski's Rule of Five true  Acid pKa 2.9226632 
H Acceptors

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
Irritant expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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