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(3R,8S,9Z)-3-hydroxypentadeca-1,9-dien-4,6-diyn-8-yl acetate
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ChemBase ID:
305853
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Molecular Formular:
C17H22O3
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Molecular Mass:
274.35478
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Monoisotopic Mass:
274.15689456
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SMILES and InChIs
SMILES:
C=C[C@H](C#CC#C[C@H](/C=C\CCCCC)OC(=O)C)O
Canonical SMILES:
CC(=O)O[C@H](C#CC#C[C@@H](C=C)O)/C=C\CCCCC
InChI:
InChI=1S/C17H22O3/c1-4-6-7-8-9-13-17(20-15(3)18)14-11-10-12-16(19)5-2/h5,9,13,16-17,19H,2,4,6-8H2,1,3H3/b13-9-/t16-,17+/m1/s1
InChIKey:
BSDJVZWJXREWPD-BGXJKKHCSA-N
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Cite this record
CBID:305853 http://www.chembase.cn/molecule-305853.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(3R,8S,9Z)-3-hydroxypentadeca-1,9-dien-4,6-diyn-8-yl acetate
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IUPAC Traditional name
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(3R,8S,9Z)-3-hydroxypentadeca-1,9-dien-4,6-diyn-8-yl acetate
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Synonyms
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8-Acetoxypentadeca-1,9Z-diene-4,6-diyn-3-ol
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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13.198533
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H Acceptors
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2
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H Donor
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1
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LogD (pH = 5.5)
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3.9270778
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LogD (pH = 7.4)
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3.927077
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Log P
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3.9270778
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Molar Refractivity
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82.5752 cm3
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Polarizability
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30.745352 Å3
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Polar Surface Area
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46.53 Å2
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Rotatable Bonds
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11
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Lipinski's Rule of Five
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true
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PROPERTIES
PROPERTIES
Physical Property
Bioassay(PubChem)
Apperance
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Oil
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Show
data source
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PATENTS
PATENTS
PubChem Patent
Google Patent