[(2R)-3-decanoyloxy-2-octanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

C26H52NO8P — CID 172861104

IUPAC[(2R)-3-decanoyloxy-2-octanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC
InChIInChI=1S/C26H52NO8P/c1-6-8-10-12-13-15-16-18-25(28)32-22-24(35-26(29)19-17-14-11-9-7-2)23-34-36(30,31)33-21-20-27(3,4)5/h24H,6-23H2,1-5H3/t24-/m1/s1
InChIKeyZJDHNOMEMNFHIF-XMMPIXPASA-N
MW537.68 g/mol
LogP5.15
Rot. Bonds24

About [(2R)-3-decanoyloxy-2-octanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

[(2R)-3-decanoyloxy-2-octanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 172861104) has the molecular formula C26H52NO8P and a molecular weight of 537.68 g/mol. Its IUPAC name is [(2R)-3-decanoyloxy-2-octanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

Compound Name[(2R)-3-decanoyloxy-2-octanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
PubChem CID172861104
Molecular FormulaC26H52NO8P
Molecular Weight537.68 g/mol
Exact Mass537.34
IUPAC Name[(2R)-3-decanoyloxy-2-octanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC
InChIInChI=1S/C26H52NO8P/c1-6-8-10-12-13-15-16-18-25(28)32-22-24(35-26(29)19-17-14-11-9-7-2)23-34-36(30,31)33-21-20-27(3,4)5/h24H,6-23H2,1-5H3/t24-/m1/s1
InChIKeyZJDHNOMEMNFHIF-XMMPIXPASA-N
XLogP5.15
TPSA111.19 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds24
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.68
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

(3-hentriacontanoyloxy-2-tritriacontanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 164505658
(2-pentadecanoyloxy-3-tridecanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 138248264
[(2R)-2-decanoyloxy-3-tridecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 134757769
[(2R)-2-tetracosanoyloxy-3-tetradecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 24778642
[(2R)-3-henicosanoyloxy-2-tridecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 24779086
[(2R)-2-octadecanoyloxy-3-tridecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 52922174
(2-docosanoyloxy-3-hexadecanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 24778727
(2-pentadecanoyloxy-3-tetradecanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 24778612
[(2R)-2-docosanoyloxy-3-tetradecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 24778638
[(2R)-3-dodecanoyloxy-2-tricosanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 24778583
(2-nonadecanoyloxy-3-tetracosanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 24779165
[(2R)-3-docosanoyloxy-2-heptadecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 52923447

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-decanoyloxy-2-octanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?
The IUPAC name of [(2R)-3-decanoyloxy-2-octanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 172861104) is [(2R)-3-decanoyloxy-2-octanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.
What is the SMILES notation for [(2R)-3-decanoyloxy-2-octanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?
The canonical SMILES for [(2R)-3-decanoyloxy-2-octanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is CCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC.
What is the InChIKey of [(2R)-3-decanoyloxy-2-octanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?
The InChIKey is ZJDHNOMEMNFHIF-XMMPIXPASA-N. The full InChI is InChI=1S/C26H52NO8P/c1-6-8-10-12-13-15-16-18-25(28)32-22-24(35-26(29)19-17-14-11-9-7-2)23-34-36(30,31)33-21-20-27(3,4)5/h24H,6-23H2,1-5H3/t24-/m1/s1.
What are the key properties of [(2R)-3-decanoyloxy-2-octanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?
[(2R)-3-decanoyloxy-2-octanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 537.68 g/mol, XLogP of 5.15, 24 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-3-decanoyloxy-2-octanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 172861104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).