3-Hexadecyl-4-methoxy-5-methyloxolan-2-one
PubChem CID
23872036
Structure
Molecular Formula
Synonyms
- Compound NP-010330
- MEGxp0_001836
- ACon0_000703
- AKOS040739195
- NCGC00380102-01!3-hexadecyl-4-methoxy-5-methyloxolan-2-one
Molecular Weight
354.6 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
- Create:2008-02-20
- Modify:2024-12-07
Chemical Structure Depiction
Conformer generation is disallowed since too flexible
3-hexadecyl-4-methoxy-5-methyloxolan-2-one
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)
InChI=1S/C22H42O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-21(24-3)19(2)25-22(20)23/h19-21H,4-18H2,1-3H3
Computed by InChI 1.0.5 (PubChem release 2019.06.18)
DJNFXUFERDZHCD-UHFFFAOYSA-N
Computed by InChI 1.0.5 (PubChem release 2019.06.18)
CCCCCCCCCCCCCCCCC1C(C(OC1=O)C)OC
Computed by OEChem 2.1.5 (PubChem release 2019.06.18)
C22H42O3
Computed by PubChem 2.1 (PubChem release 2019.06.18)
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
354.6 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
8.7
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
16
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Exact Mass
Property Value
354.31339520 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
354.31339520 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
35.5Ų
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Heavy Atom Count
Property Value
25
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
329
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
3
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 2010.01.29)
MoNA ID
MS Category
Experimental
MS Type
LC-MS
MS Level
MS2
Precursor Type
[2M+Na]+
Precursor m/z
731.615
Instrument
qTof
Ionization Mode
positive
Top 5 Peaks
377.303101 100
378.307312 17.89
379.308014 1.68
76.175102 0.82
395.304108 0.65
MoNA ID
MS Category
Experimental
MS Type
LC-MS
MS Level
MS2
Precursor Type
[2M+NH4]+
Precursor m/z
726.66
Instrument
qTof
Ionization Mode
positive
Top 5 Peaks
355.321198 100
356.324707 16
109.100800 8.50
95.085403 8
309.316101 7
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.
Same Connectivity Count
Same Parent, Connectivity Count
Similar Compounds (2D)
Similar Conformers (3D)
Same Count
- MassBank of North America (MoNA)LICENSEThe content of the MoNA database is licensed under CC BY 4.0.https://mona.fiehnlab.ucdavis.edu/documentation/licenseNCGC00380102-01!3-hexadecyl-4-methoxy-5-methyloxolan-2-one [IIN-based on: CCMSLIB00000848515]https://mona.fiehnlab.ucdavis.edu/spectra/browse?query=exists(compound.metaData.name:%27InChIKey%27%20and%20compound.metaData.value:%27DJNFXUFERDZHCD-UHFFFAOYSA-N%27)
- PubChem
CONTENTS