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[2-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-3-pentadecoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

PubChem CID
165230555
Structure
[2-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-3-pentadecoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate_small.png
Molecular Formula
Synonyms
PC O-15:0_17:2
Molecular Weight
716.0 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Parent Compound
Dates
  • Create:
    2022-10-10
  • Modify:
    2025-01-04

1 Structures

1.1 2D Structure

Chemical Structure Depiction
[2-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-3-pentadecoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.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

[2-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-3-pentadecoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)

2.1.2 InChI

InChI=1S/C40H78NO7P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-40(42)48-39(38-47-49(43,44)46-36-34-41(3,4)5)37-45-35-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h12,14,18,20,39H,6-11,13,15-17,19,21-38H2,1-5H3/b14-12-,20-18-
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.3 InChIKey

IQRQWZDQAMIAHE-MLWYYCKJSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.4 SMILES

CCCCCCCCCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\C/C=C\CCCC
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C40H78NO7P
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
716.0 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3-AA
Property Value
12.2
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
7
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
38
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
715.55159082 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
715.55159082 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
94.1 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
49
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
835
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+HCOO]-
Precursor m/z
760.54979
Ionization Mode
negative
Retention Time
9.2
Top 5 Peaks

265.2166 100

700.5281 80.08

760.5498 30.03

452.3142 20.02

434.3037 20.02

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2 of 2
MS Category
In-Silico
MS Type
Other
Precursor Type
[M+HAc-H]-
Precursor m/z
774.56544
Ionization Mode
negative
Retention Time
9.2
Top 5 Peaks

265.2166 100

700.5281 80.08

774.5654 30.03

452.3142 20.02

434.3037 20.02

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6 Information Sources

CONTENTS