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38898-02-1 molecular structure
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(2E)-3-{5-[(acetyloxy)methyl]furan-2-yl}prop-2-enoic acid

ChemBase ID: 234476
Molecular Formular: C10H10O5
Molecular Mass: 210.1834
Monoisotopic Mass: 210.05282342
SMILES and InChIs

SMILES:
o1c(/C=C/C(=O)O)ccc1COC(=O)C
Canonical SMILES:
CC(=O)OCc1ccc(o1)/C=C/C(=O)O
InChI:
InChI=1S/C10H10O5/c1-7(11)14-6-9-3-2-8(15-9)4-5-10(12)13/h2-5H,6H2,1H3,(H,12,13)/b5-4+
InChIKey:
HYGANIWUSDOXIM-SNAWJCMRSA-N

Cite this record

CBID:234476 http://www.chembase.cn/molecule-234476.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2E)-3-{5-[(acetyloxy)methyl]furan-2-yl}prop-2-enoic acid
IUPAC Traditional name
(2E)-3-{5-[(acetyloxy)methyl]furan-2-yl}prop-2-enoic acid
Synonyms
(2E)-3-{5-[(acetyloxy)methyl]-2-furyl}acrylic acid
CAS Number
38898-02-1
MDL Number
MFCD03002769
PubChem SID
164290386
PubChem CID
5931831

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-09549 external link Add to cart Please log in.
Data Source Data ID
PubChem 5931831 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.1652977  H Acceptors
H Donor LogD (pH = 5.5) -1.5197129 
LogD (pH = 7.4) -2.6612399  Log P 0.7901097 
Molar Refractivity 51.2957 cm3 Polarizability 19.469284 Å3
Polar Surface Area 76.74 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Hydrophobicity(logP)
1.233 expand Show data source
Purity
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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