[(2R)-2-acetyloxy-3-dec-9-enoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

C20H40NO7P — CID 24779370

IUPAC[(2R)-2-acetyloxy-3-dec-9-enoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESC=CCCCCCCCCOC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(C)=O
InChIInChI=1S/C20H40NO7P/c1-6-7-8-9-10-11-12-13-15-25-17-20(28-19(2)22)18-27-29(23,24)26-16-14-21(3,4)5/h6,20H,1,7-18H2,2-5H3/t20-/m1/s1
InChIKeyBPFZLUFVUFISLU-HXUWFJFHSA-N
MW437.51 g/mol
LogP3.06
Rot. Bonds19

About [(2R)-2-acetyloxy-3-dec-9-enoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

[(2R)-2-acetyloxy-3-dec-9-enoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 24779370) has the molecular formula C20H40NO7P and a molecular weight of 437.51 g/mol. Its IUPAC name is [(2R)-2-acetyloxy-3-dec-9-enoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

Compound Name[(2R)-2-acetyloxy-3-dec-9-enoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
PubChem CID24779370
Molecular FormulaC20H40NO7P
Molecular Weight437.51 g/mol
Exact Mass437.25
IUPAC Name[(2R)-2-acetyloxy-3-dec-9-enoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESC=CCCCCCCCCOC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(C)=O
InChIInChI=1S/C20H40NO7P/c1-6-7-8-9-10-11-12-13-15-25-17-20(28-19(2)22)18-27-29(23,24)26-16-14-21(3,4)5/h6,20H,1,7-18H2,2-5H3/t20-/m1/s1
InChIKeyBPFZLUFVUFISLU-HXUWFJFHSA-N
XLogP3.06
TPSA94.12 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.51
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[2-acetyloxy-3-[(8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-8,11,14,17,20,23-hexaenoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 165245895
[(2R)-3-octadecanoyloxy-2-octadec-17-enoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 134752542
[2-decanoyloxy-3-[(Z)-icos-11-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 165285731
[3-[(Z)-hexacos-15-enoxy]-2-tridecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 165304703
[2-[(Z)-hexadec-9-enoyl]oxy-3-pentadecoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 165199512
[3-dodecoxy-2-[(Z)-heptadec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 165242838
[2-dodecanoyloxy-3-[(Z)-pentadec-9-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 165331910
[2-nonanoyloxy-3-[(Z)-octacos-17-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 165231526
[2-[(Z)-henicos-11-enoyl]oxy-3-hexacosoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 165236493
[3-[(Z)-pentadec-9-enoxy]-2-[(Z)-tetracos-13-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 165285877
[2-[(Z)-henicos-11-enoyl]oxy-3-icosoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 165315724
[3-[(Z)-heptadec-9-enoxy]-2-[(Z)-heptadec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 165308773

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-acetyloxy-3-dec-9-enoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?
The IUPAC name of [(2R)-2-acetyloxy-3-dec-9-enoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 24779370) is [(2R)-2-acetyloxy-3-dec-9-enoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.
What is the SMILES notation for [(2R)-2-acetyloxy-3-dec-9-enoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?
The canonical SMILES for [(2R)-2-acetyloxy-3-dec-9-enoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is C=CCCCCCCCCOC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(C)=O.
What is the InChIKey of [(2R)-2-acetyloxy-3-dec-9-enoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?
The InChIKey is BPFZLUFVUFISLU-HXUWFJFHSA-N. The full InChI is InChI=1S/C20H40NO7P/c1-6-7-8-9-10-11-12-13-15-25-17-20(28-19(2)22)18-27-29(23,24)26-16-14-21(3,4)5/h6,20H,1,7-18H2,2-5H3/t20-/m1/s1.
What are the key properties of [(2R)-2-acetyloxy-3-dec-9-enoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?
[(2R)-2-acetyloxy-3-dec-9-enoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 437.51 g/mol, XLogP of 3.06, 19 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-acetyloxy-3-dec-9-enoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 24779370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).