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(3-dodecoxy-2-octanoyloxypropyl) (9Z,12Z)-hexadeca-9,12-dienoate

PubChem CID
164312082
Structure
(3-dodecoxy-2-octanoyloxypropyl) (9Z,12Z)-hexadeca-9,12-dienoate_small.png
Molecular Formula
Synonyms
TG O-12:0_8:0_16:2
Molecular Weight
621.0 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
  • Create:
    2022-07-15
  • Modify:
    2024-12-21

1 Structures

1.1 2D Structure

Chemical Structure Depiction
(3-dodecoxy-2-octanoyloxypropyl) (9Z,12Z)-hexadeca-9,12-dienoate.png

1.2 3D Status

Conformer generation is disallowed since too flexible

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(3-dodecoxy-2-octanoyloxypropyl) (9Z,12Z)-hexadeca-9,12-dienoate
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)

2.1.2 InChI

InChI=1S/C39H72O5/c1-4-7-10-13-15-17-19-20-21-22-24-27-29-32-38(40)43-36-37(44-39(41)33-30-26-12-9-6-3)35-42-34-31-28-25-23-18-16-14-11-8-5-2/h10,13,17,19,37H,4-9,11-12,14-16,18,20-36H2,1-3H3/b13-10-,19-17-
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.3 InChIKey

KIFCRUDMCSTMLI-FBAIOFKCSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.4 SMILES

CCCCCCCCCCCCOCC(COC(=O)CCCCCCC/C=C\C/C=C\CCC)OC(=O)CCCCCCC
Computed by OEChem 2.3.0 (PubChem release 2021.10.14)

2.2 Molecular Formula

C39H72O5
Computed by PubChem 2.2 (PubChem release 2021.10.14)

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
621.0 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3-AA
Property Value
14.2
Reference
Computed by XLogP3 3.0 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Donor Count
Property Value
0
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Acceptor Count
Property Value
5
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
36
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
620.53797539 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
620.53797539 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
61.8Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
44
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
671
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
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
2
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 2021.10.14)

4 Spectral Information

4.1 Mass Spectrometry

4.1.1 Other MS

1 of 2
MS Category
In-Silico
MS Type
Other
Precursor Type
[M+Na]+
Precursor m/z
643.5272
Ionization Mode
positive
Retention Time
11.82
Top 5 Peaks

643.5272 100

391.3189 20.02

499.4128 20.02

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2 of 2
MS Category
In-Silico
MS Type
Other
Precursor Type
[M+NH4]+
Precursor m/z
638.5718
Ionization Mode
positive
Retention Time
11.82
Top 5 Peaks

477.4303 100

369.3365 100

435.347 30.03

621.5452 1

638.5718 1

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6 Information Sources

CONTENTS