Adipic acid, 3-methylbutyl pentadecyl ester
PubChem CID
91713893
Structure
Molecular Formula
Synonyms
- AGIRKMIZHVPSRD-UHFFFAOYSA-N
- Adipic acid, 3-methylbutyl pentadecyl ester
Molecular Weight
426.7 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
6-O-(3-methylbutyl) 1-O-pentadecyl hexanedioate
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)
InChI=1S/C26H50O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-18-22-29-25(27)19-16-17-20-26(28)30-23-21-24(2)3/h24H,4-23H2,1-3H3
Computed by InChI 1.0.5 (PubChem release 2019.06.18)
AGIRKMIZHVPSRD-UHFFFAOYSA-N
Computed by InChI 1.0.5 (PubChem release 2019.06.18)
CCCCCCCCCCCCCCCOC(=O)CCCCC(=O)OCCC(C)C
Computed by OEChem 2.1.5 (PubChem release 2019.06.18)
C26H50O4
Computed by PubChem 2.1 (PubChem release 2019.06.18)
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
426.7 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
9.5
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
24
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Exact Mass
Property Value
426.37091007 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
426.37091007 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
30
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
393
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
2886
NIST Number
348977
Library
Main library
Total Peaks
121
m/z Top Peak
129
m/z 2nd Highest
199
m/z 3rd Highest
71
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-lawAdipic acid, 3-methylbutyl pentadecyl esterhttp://www.nist.gov/srd/nist1a.cfm
- PubChem
CONTENTS