9-Arahba
PubChem CID
134780594
Structure
Molecular Formula
Synonyms
9-ARAHBA
Molecular Weight
643.0 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
- Create:2018-09-05
- Modify:2024-12-28
Chemical Structure Depiction
Conformer generation is disallowed since too flexible
9-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxydocosanoic acid
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)
InChI=1S/C42H74O4/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-24-26-31-35-39-42(45)46-40(37-33-29-27-30-34-38-41(43)44)36-32-28-25-23-21-14-12-10-8-6-4-2/h11,13,16-17,19-20,24,26,40H,3-10,12,14-15,18,21-23,25,27-39H2,1-2H3,(H,43,44)/b13-11-,17-16-,20-19-,26-24-
Computed by InChI 1.0.5 (PubChem release 2019.06.18)
YBBDTXRFTQNZCR-WNMCIRLGSA-N
Computed by InChI 1.0.5 (PubChem release 2019.06.18)
CCCCCCCCCCCCCC(CCCCCCCC(=O)O)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC
Computed by OEChem 2.1.5 (PubChem release 2019.06.18)
C42H74O4
Computed by PubChem 2.1 (PubChem release 2019.06.18)
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
643.0 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
15.5
Reference
Computed by XLogP3 3.0 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Donor Count
Property Value
1
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Acceptor Count
Property Value
4
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Rotatable Bond Count
Property Value
36
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Exact Mass
Property Value
642.55871084 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
642.55871084 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
63.6Ų
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Heavy Atom Count
Property Value
46
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
779
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
1
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
4
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
1
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2016.09.28)
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Similar Compounds (2D)
Similar Conformers (3D)
Same Count
CONTENTS