Picolinyl 6,10-octadecadiynoate
PubChem CID
85570208
Structure
Molecular Formula
Synonyms
- Picolinyl 6,10-octadecadiynoate
- ABPXEYXOBCBAMB-UHFFFAOYSA-N
Molecular Weight
367.5 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
- Create:2014-11-03
- Modify:2024-12-07
Chemical Structure Depiction
pyridin-3-ylmethyl octadeca-6,10-diynoate
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)
InChI=1S/C24H33NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-24(26)27-22-23-18-17-20-25-21-23/h17-18,20-21H,2-7,10-11,14-16,19,22H2,1H3
Computed by InChI 1.0.5 (PubChem release 2019.06.18)
ABPXEYXOBCBAMB-UHFFFAOYSA-N
Computed by InChI 1.0.5 (PubChem release 2019.06.18)
CCCCCCCC#CCCC#CCCCCC(=O)OCC1=CN=CC=C1
Computed by OEChem 2.1.5 (PubChem release 2019.06.18)
C24H33NO2
Computed by PubChem 2.1 (PubChem release 2019.06.18)
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
367.5 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
6.6
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
3
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Rotatable Bond Count
Property Value
13
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Exact Mass
Property Value
367.251129295 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
367.251129295 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
39.2Ų
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Heavy Atom Count
Property Value
27
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
514
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 2012.11.26)
NIST Number
335804
Library
Main library
Total Peaks
228
m/z Top Peak
92
m/z 2nd Highest
93
m/z 3rd Highest
108
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-lawPicolinyl 6,10-octadecadiynoatehttp://www.nist.gov/srd/nist1a.cfm
- PubChem
CONTENTS