Glutaric acid, di(but-3-en-2-yl) ester
PubChem CID
91705687
Structure
Molecular Formula
Synonyms
- Glutaric acid, di(but-3-en-2-yl) ester
- LMIRESYEZCWSNC-UHFFFAOYSA-N
- DTXSID501017009
Molecular Weight
240.29 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
- Create:2015-04-28
- Modify:2024-12-14
Chemical Structure Depiction
bis(but-3-en-2-yl) pentanedioate
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)
InChI=1S/C13H20O4/c1-5-10(3)16-12(14)8-7-9-13(15)17-11(4)6-2/h5-6,10-11H,1-2,7-9H2,3-4H3
Computed by InChI 1.0.5 (PubChem release 2019.06.18)
LMIRESYEZCWSNC-UHFFFAOYSA-N
Computed by InChI 1.0.5 (PubChem release 2019.06.18)
CC(C=C)OC(=O)CCCC(=O)OC(C)C=C
Computed by OEChem 2.1.5 (PubChem release 2019.06.18)
C13H20O4
Computed by PubChem 2.1 (PubChem release 2019.06.18)
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
240.29 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
2.3
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
10
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Exact Mass
Property Value
240.13615911 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
240.13615911 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
17
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
255
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
2
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
1462
NIST Number
405250
Library
Main library
Total Peaks
69
m/z Top Peak
115
m/z 2nd Highest
55
m/z 3rd Highest
87
Thumbnail
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Similar Compounds (2D)
Similar Conformers (3D)
Same Count
- EPA DSSToxGlutaric acid, di(but-3-en-2-yl) esterhttps://comptox.epa.gov/dashboard/DTXSID501017009
- NIST Mass Spectrometry Data CenterLICENSEData covered by the Standard Reference Data Act of 1968 as amended.https://www.nist.gov/srd/public-lawGlutaric acid, di(but-3-en-2-yl) esterhttp://www.nist.gov/srd/nist1a.cfm
- PubChem
CONTENTS