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1159977-43-1 molecular structure
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(9Z)-2-hydroxyoctadec-9-en-17-ynoic acid

ChemBase ID: 171010
Molecular Formular: C18H30O3
Molecular Mass: 294.429
Monoisotopic Mass: 294.21949482
SMILES and InChIs

SMILES:
C(CCCCC/C=C\CCCCCCC(C(=O)O)O)C#C
Canonical SMILES:
C#CCCCCCC/C=C\CCCCCCC(C(=O)O)O
InChI:
InChI=1S/C18H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(19)18(20)21/h1,9-10,17,19H,3-8,11-16H2,(H,20,21)/b10-9-
InChIKey:
LQQRDGQTNVSFHM-KTKRTIGZSA-N

Cite this record

CBID:171010 http://www.chembase.cn/molecule-171010.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(9Z)-2-hydroxyoctadec-9-en-17-ynoic acid
IUPAC Traditional name
(9Z)-2-hydroxyoctadec-9-en-17-ynoic acid
Synonyms
(cis-9)-2-Hydroxyoctadecen-17-ynoic Acid
CAS Number
1159977-43-1
PubChem SID
164226920
PubChem CID
46781845

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC H948825 external link Add to cart
PubChem 46781845 external link
Data Source Data ID Price
TRC
H948825 external link Add to cart Please log in.
Data Source Data ID
PubChem 46781845 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.2864084  H Acceptors
H Donor LogD (pH = 5.5) 3.8683023 
LogD (pH = 7.4) 2.1327307  Log P 5.105578 
Molar Refractivity 87.356 cm3 Polarizability 33.671043 Å3
Polar Surface Area 57.53 Å2 Rotatable Bonds 14 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - H948825 external link
A fatty acid as agent for lowering blood pressure.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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