Dimethylmalonic acid, isohexyl octadecyl ester
PubChem CID
91714745
Structure
Molecular Formula
Synonyms
- LTIMIGIYNQWUGY-UHFFFAOYSA-N
- Dimethylmalonic acid, isohexyl octadecyl ester
Molecular Weight
468.8 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
- Create:2015-04-28
- Modify:2024-12-14
Chemical Structure Depiction
Conformer generation is disallowed since too flexible
1-O-(4-methylpentyl) 3-O-octadecyl 2,2-dimethylpropanedioate
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)
InChI=1S/C29H56O4/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24-32-27(30)29(4,5)28(31)33-25-22-23-26(2)3/h26H,6-25H2,1-5H3
Computed by InChI 1.0.5 (PubChem release 2019.06.18)
LTIMIGIYNQWUGY-UHFFFAOYSA-N
Computed by InChI 1.0.5 (PubChem release 2019.06.18)
CCCCCCCCCCCCCCCCCCOC(=O)C(C)(C)C(=O)OCCCC(C)C
Computed by OEChem 2.1.5 (PubChem release 2019.06.18)
C29H56O4
Computed by PubChem 2.1 (PubChem release 2019.06.18)
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
468.8 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
11.9
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
4
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Rotatable Bond Count
Property Value
25
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Exact Mass
Property Value
468.41786026 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
468.41786026 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
52.6Ų
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Heavy Atom Count
Property Value
33
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
470
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
0
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
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 2019.01.04)
Semi-standard non-polar
2986
NIST Number
361728
Library
Main library
Total Peaks
103
m/z Top Peak
133
m/z 2nd Highest
217
m/z 3rd Highest
43
Thumbnail
Follow these links to do a live 2D search or do a live 3D search for this compound, sorted by annotation score. This section is deprecated (see here for details), but these live search links provide equivalent functionality to the table that was previously shown here.
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-lawDimethylmalonic acid, isohexyl octadecyl esterhttp://www.nist.gov/srd/nist1a.cfm
- PubChem
CONTENTS