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935858-29-0 molecular structure
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16-oxohexadeca-2,4,6,8,10,12,14-heptaenoic acid

ChemBase ID: 126363
Molecular Formular: C16H16O3
Molecular Mass: 256.29644
Monoisotopic Mass: 256.10994437
SMILES and InChIs

SMILES:
C(=C\C=C\C=C\C=C\C(=O)O)/C=C/C=C/C=C/C=O
Canonical SMILES:
O=C/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C(=O)O
InChI:
InChI=1S/C16H16O3/c17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16(18)19/h1-15H,(H,18,19)
InChIKey:
GIIWFUDWDOUFTE-UHFFFAOYSA-N

Cite this record

CBID:126363 http://www.chembase.cn/molecule-126363.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
16-oxohexadeca-2,4,6,8,10,12,14-heptaenoic acid
IUPAC Systematic name
(2E,4E,6E,8E,10E,12E,14E)-16-Oxo-2,4,6,8,10,12,14-hexadecaheptaenoic acid
IUPAC Traditional name
16-oxohexadeca-2,4,6,8,10,12,14-heptaenoic acid
Synonyms
Calostomal
CAS Number
935858-29-0
PubChem SID
162220697
PubChem CID
71308171
Chemspider ID
28283879
Wikipedia Title
Calostomal

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.884221  H Acceptors
H Donor LogD (pH = 5.5) 2.2543135 
LogD (pH = 7.4) 0.4868283  Log P 2.9637635 
Molar Refractivity 85.5932 cm3 Polarizability 29.09865 Å3
Polar Surface Area 54.37 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

Wikipedia Wikipedia

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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