Adipic acid, 2-chloropropyl tetradecyl ester
PubChem CID
91713947
Structure
Molecular Formula
Synonyms
- YONSGQZDUNQEJY-UHFFFAOYSA-N
- Adipic acid, 2-chloropropyl tetradecyl ester
Molecular Weight
419.0 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-(2-chloropropyl) 1-O-tetradecyl hexanedioate
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)
InChI=1S/C23H43ClO4/c1-3-4-5-6-7-8-9-10-11-12-13-16-19-27-22(25)17-14-15-18-23(26)28-20-21(2)24/h21H,3-20H2,1-2H3
Computed by InChI 1.0.5 (PubChem release 2019.06.18)
YONSGQZDUNQEJY-UHFFFAOYSA-N
Computed by InChI 1.0.5 (PubChem release 2019.06.18)
CCCCCCCCCCCCCCOC(=O)CCCCC(=O)OCC(C)Cl
Computed by OEChem 2.1.5 (PubChem release 2019.06.18)
C23H43ClO4
Computed by PubChem 2.1 (PubChem release 2019.06.18)
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
419.0 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
8.3
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
22
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Exact Mass
Property Value
418.2849875 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
418.2849875 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
28
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
374
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
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 2012.11.26)
Semi-standard non-polar
2826
NIST Number
353550
Library
Main library
Total Peaks
106
m/z Top Peak
129
m/z 2nd Highest
205
m/z 3rd Highest
111
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, 2-chloropropyl tetradecyl esterhttp://www.nist.gov/srd/nist1a.cfm
- PubChem
CONTENTS