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MFCD11200598 molecular structure
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(2E)-3-[3-(propan-2-yloxy)phenyl]prop-2-enoic acid

ChemBase ID: 120077
Molecular Formular: C12H14O3
Molecular Mass: 206.23776
Monoisotopic Mass: 206.09429431
SMILES and InChIs

SMILES:
C(=O)(/C=C/c1cc(OC(C)C)ccc1)O
Canonical SMILES:
CC(Oc1cccc(c1)/C=C/C(=O)O)C
InChI:
InChI=1S/C12H14O3/c1-9(2)15-11-5-3-4-10(8-11)6-7-12(13)14/h3-9H,1-2H3,(H,13,14)/b7-6+
InChIKey:
YODAQSSOKNXUNX-VOTSOKGWSA-N

Cite this record

CBID:120077 http://www.chembase.cn/molecule-120077.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2E)-3-[3-(propan-2-yloxy)phenyl]prop-2-enoic acid
3-[3-(propan-2-yloxy)phenyl]prop-2-enoic acid
IUPAC Traditional name
3-(3-isopropoxyphenyl)prop-2-enoic acid
(2E)-3-(3-isopropoxyphenyl)prop-2-enoic acid
Synonyms
(E)-3-(3-isopropoxyphenyl)acrylic acid
3-[3-(propan-2-yloxy)phenyl]prop-2-enoic acid
MDL Number
MFCD11200598
PubChem SID
162214430
PubChem CID
17764700

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 17764700 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.507137  H Acceptors
H Donor LogD (pH = 5.5) 1.7181491 
LogD (pH = 7.4) -0.051403075  Log P 2.751798 
Molar Refractivity 58.6905 cm3 Polarizability 22.392094 Å3
Polar Surface Area 46.53 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Hydrophobicity(logP)
2.996 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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