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32022-22-3 molecular structure
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(2E)-3-[3-methoxy-4-(propan-2-yloxy)phenyl]prop-2-enoic acid

ChemBase ID: 120078
Molecular Formular: C13H16O4
Molecular Mass: 236.26374
Monoisotopic Mass: 236.10485899
SMILES and InChIs

SMILES:
c1(c(cc(/C=C/C(=O)O)cc1)OC)OC(C)C
Canonical SMILES:
COc1cc(/C=C/C(=O)O)ccc1OC(C)C
InChI:
InChI=1S/C13H16O4/c1-9(2)17-11-6-4-10(5-7-13(14)15)8-12(11)16-3/h4-9H,1-3H3,(H,14,15)/b7-5+
InChIKey:
HCIFIHNJOLFAAX-FNORWQNLSA-N

Cite this record

CBID:120078 http://www.chembase.cn/molecule-120078.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2E)-3-[3-methoxy-4-(propan-2-yloxy)phenyl]prop-2-enoic acid
IUPAC Traditional name
(2E)-3-(4-isopropoxy-3-methoxyphenyl)prop-2-enoic acid
Synonyms
(E)-3-(4-isopropoxy-3-methoxyphenyl)acrylic acid
(2E)-3-(4-isopropoxy-3-methoxyphenyl)acrylic acid
CAS Number
32022-22-3
MDL Number
MFCD02256139
PubChem SID
162214431
PubChem CID
733085

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 733085 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.6572986  H Acceptors
H Donor LogD (pH = 5.5) 0.75407386 
LogD (pH = 7.4) -0.7280488  Log P 2.5941267 
Molar Refractivity 65.1537 cm3 Polarizability 24.921692 Å3
Polar Surface Area 55.76 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
84 - 86°C expand Show data source
Hydrophobicity(logP)
2.735 expand Show data source
Purity
95% expand Show data source
Classification
Derivatives & analogs of Natural Compounds expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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