[(2R)-2-hexadecanoyloxy-3-hydroperoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

C24H50NO8P — CID 172833447

IUPAC[(2R)-2-hexadecanoyloxy-3-hydroperoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCCCCCCCCCCCCC(=O)O[C@H](COO)COP(=O)([O-])OCC[N+](C)(C)C
InChIInChI=1S/C24H50NO8P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(26)33-23(21-30-27)22-32-34(28,29)31-20-19-25(2,3)4/h23H,5-22H2,1-4H3,(H-,27,28,29)/t23-/m1/s1
InChIKeyVVCFDJMOEAUORH-HSZRJFAPSA-N
MW511.64 g/mol
LogP5.08
Rot. Bonds24

About [(2R)-2-hexadecanoyloxy-3-hydroperoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

[(2R)-2-hexadecanoyloxy-3-hydroperoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 172833447) has the molecular formula C24H50NO8P and a molecular weight of 511.64 g/mol. Its IUPAC name is [(2R)-2-hexadecanoyloxy-3-hydroperoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

Compound Name[(2R)-2-hexadecanoyloxy-3-hydroperoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
PubChem CID172833447
Molecular FormulaC24H50NO8P
Molecular Weight511.64 g/mol
Exact Mass511.33
IUPAC Name[(2R)-2-hexadecanoyloxy-3-hydroperoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCCCCCCCCCCCCC(=O)O[C@H](COO)COP(=O)([O-])OCC[N+](C)(C)C
InChIInChI=1S/C24H50NO8P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(26)33-23(21-30-27)22-32-34(28,29)31-20-19-25(2,3)4/h23H,5-22H2,1-4H3,(H-,27,28,29)/t23-/m1/s1
InChIKeyVVCFDJMOEAUORH-HSZRJFAPSA-N
XLogP5.08
TPSA114.35 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds24
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.64
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

(3-heptadecoxy-2-heptanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 165300620
(2-pentacosanoyloxy-3-pentacosoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 165194878
(3-hexacosoxy-2-hexanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 165286724
(2-tetracosanoyloxy-3-tricosoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 165187680
(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-hexadecanoyloxy-3-octadecoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 24779323
(3-hexadecoxy-2-pentacosanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 138256444
(3-decoxy-2-heptacosanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 165235679
(3-decoxy-2-dodecanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 165282531
[(2R)-2-tetracosanoyloxy-3-tetradecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 24778642

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-hexadecanoyloxy-3-hydroperoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?
The IUPAC name of [(2R)-2-hexadecanoyloxy-3-hydroperoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 172833447) is [(2R)-2-hexadecanoyloxy-3-hydroperoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.
What is the SMILES notation for [(2R)-2-hexadecanoyloxy-3-hydroperoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?
The canonical SMILES for [(2R)-2-hexadecanoyloxy-3-hydroperoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is CCCCCCCCCCCCCCCC(=O)O[C@H](COO)COP(=O)([O-])OCC[N+](C)(C)C.
What is the InChIKey of [(2R)-2-hexadecanoyloxy-3-hydroperoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?
The InChIKey is VVCFDJMOEAUORH-HSZRJFAPSA-N. The full InChI is InChI=1S/C24H50NO8P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(26)33-23(21-30-27)22-32-34(28,29)31-20-19-25(2,3)4/h23H,5-22H2,1-4H3,(H-,27,28,29)/t23-/m1/s1.
What are the key properties of [(2R)-2-hexadecanoyloxy-3-hydroperoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?
[(2R)-2-hexadecanoyloxy-3-hydroperoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 511.64 g/mol, XLogP of 5.08, 24 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-hexadecanoyloxy-3-hydroperoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 172833447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).