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626-99-3 molecular structure
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penta-2,4-dienoic acid

ChemBase ID: 795687
Molecular Formular: C5H6O2
Molecular Mass: 98.09994
Monoisotopic Mass: 98.03677943
SMILES and InChIs

SMILES:
C(=O)(C=CC=C)O
Canonical SMILES:
C=CC=CC(=O)O
InChI:
InChI=1S/C5H6O2/c1-2-3-4-5(6)7/h2-4H,1H2,(H,6,7)
InChIKey:
SDVVLIIVFBKBMG-UHFFFAOYSA-N

Cite this record

CBID:795687 http://www.chembase.cn/molecule-795687.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
penta-2,4-dienoic acid
IUPAC Traditional name
2,4-pentadienoic acid
Synonyms
Penta-2,4-dienoic acid
CAS Number
626-99-3

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O105 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O105 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.8948483  H Acceptors
H Donor LogD (pH = 5.5) 0.35923457 
LogD (pH = 7.4) -1.4071062  Log P 1.060163 
Molar Refractivity 27.61 cm3 Polarizability 9.979392 Å3
Polar Surface Area 37.3 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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