Fumaric acid, octadecyl 3-oxobut-2-yl ester
PubChem CID
91701421
Structure
Molecular Formula
Synonyms
- LGYJKGMBWGNAES-QZQOTICOSA-N
- Fumaric acid, octadecyl 3-oxobut-2-yl ester
Molecular Weight
438.6 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
- Create:2015-04-28
- Modify:2024-12-07
Chemical Structure Depiction
Conformer generation is disallowed since too flexible
1-O-octadecyl 4-O-(3-oxobutan-2-yl) (E)-but-2-enedioate
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)
InChI=1S/C26H46O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-30-25(28)20-21-26(29)31-24(3)23(2)27/h20-21,24H,4-19,22H2,1-3H3/b21-20+
Computed by InChI 1.0.5 (PubChem release 2019.06.18)
LGYJKGMBWGNAES-QZQOTICOSA-N
Computed by InChI 1.0.5 (PubChem release 2019.06.18)
CCCCCCCCCCCCCCCCCCOC(=O)/C=C/C(=O)OC(C)C(=O)C
Computed by OEChem 2.1.5 (PubChem release 2019.06.18)
C26H46O5
Computed by PubChem 2.1 (PubChem release 2019.06.18)
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
438.6 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
9.2
Reference
Computed by XLogP3 3.0 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Donor Count
Property Value
0
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Acceptor Count
Property Value
5
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Rotatable Bond Count
Property Value
23
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Exact Mass
Property Value
438.33452456 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
438.33452456 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
69.7Ų
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Heavy Atom Count
Property Value
31
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
498
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
1
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 2012.11.26)
Semi-standard non-polar
3059
NIST Number
348832
Library
Main library
Total Peaks
217
m/z Top Peak
100
m/z 2nd Highest
352
m/z 3rd Highest
83
Thumbnail
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Similar Compounds (2D)
Similar Conformers (3D)
Same Count
- NIST Mass Spectrometry Data CenterLICENSEData covered by the Standard Reference Data Act of 1968 as amended.https://www.nist.gov/srd/public-lawFumaric acid, octadecyl 3-oxobut-2-yl esterhttp://www.nist.gov/srd/nist1a.cfm
- PubChem
CONTENTS