(3-butanoyloxy-2-hydroxypropyl) 2-(trimethylazaniumyl)ethyl phosphate

C12H26NO7P — CID 134433135

IUPAC(3-butanoyloxy-2-hydroxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCC(=O)OCC(O)COP(=O)([O-])OCC[N+](C)(C)C
InChIInChI=1S/C12H26NO7P/c1-5-6-12(15)18-9-11(14)10-20-21(16,17)19-8-7-13(2,3)4/h11,14H,5-10H2,1-4H3
InChIKeyYOLSCEBOFNSEKU-UHFFFAOYSA-N
MW327.31 g/mol
LogP-0.10
Rot. Bonds11

About (3-butanoyloxy-2-hydroxypropyl) 2-(trimethylazaniumyl)ethyl phosphate

(3-butanoyloxy-2-hydroxypropyl) 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 134433135) has the molecular formula C12H26NO7P and a molecular weight of 327.31 g/mol. Its IUPAC name is (3-butanoyloxy-2-hydroxypropyl) 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

Compound Name(3-butanoyloxy-2-hydroxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
PubChem CID134433135
Molecular FormulaC12H26NO7P
Molecular Weight327.31 g/mol
Exact Mass327.14
IUPAC Name(3-butanoyloxy-2-hydroxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCC(=O)OCC(O)COP(=O)([O-])OCC[N+](C)(C)C
InChIInChI=1S/C12H26NO7P/c1-5-6-12(15)18-9-11(14)10-20-21(16,17)19-8-7-13(2,3)4/h11,14H,5-10H2,1-4H3
InChIKeyYOLSCEBOFNSEKU-UHFFFAOYSA-N
XLogP-0.10
TPSA105.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.31
LogP ≤ 5-0.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-3-docosanoyloxy-2-hydroxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 24779479
(2-hydroxy-3-tetracosanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 24779482
[(2R)-2-hydroxy-3-tricosanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 134742781
(2-hydroxy-3-icosanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 24779474
[2-hydroxy-3-[(E)-octadec-6-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 156963584
[(2R)-3-[(Z)-hexadec-9-enoyl]oxy-2-hydroxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 24779461
[(2R)-3-[(E)-docos-13-enoyl]oxy-2-hydroxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 134757158
[(2R)-2-hydroxy-3-[(Z)-octadec-6-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 24779465
(3-docosa-4,7,10,13,16,19-hexaenoyloxy-2-hydroxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 72732764
[(2R)-2-hydroxy-3-icosanoyloxypropyl] 2-[tris(trideuteriomethyl)azaniumyl]ethyl phosphate
CID 169433702
[3-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-2-hydroxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 138218926
[2-hydroxy-3-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 138152902

Frequently Asked Questions

What is the IUPAC name of (3-butanoyloxy-2-hydroxypropyl) 2-(trimethylazaniumyl)ethyl phosphate?
The IUPAC name of (3-butanoyloxy-2-hydroxypropyl) 2-(trimethylazaniumyl)ethyl phosphate (CID 134433135) is (3-butanoyloxy-2-hydroxypropyl) 2-(trimethylazaniumyl)ethyl phosphate.
What is the SMILES notation for (3-butanoyloxy-2-hydroxypropyl) 2-(trimethylazaniumyl)ethyl phosphate?
The canonical SMILES for (3-butanoyloxy-2-hydroxypropyl) 2-(trimethylazaniumyl)ethyl phosphate is CCCC(=O)OCC(O)COP(=O)([O-])OCC[N+](C)(C)C.
What is the InChIKey of (3-butanoyloxy-2-hydroxypropyl) 2-(trimethylazaniumyl)ethyl phosphate?
The InChIKey is YOLSCEBOFNSEKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26NO7P/c1-5-6-12(15)18-9-11(14)10-20-21(16,17)19-8-7-13(2,3)4/h11,14H,5-10H2,1-4H3.
What are the key properties of (3-butanoyloxy-2-hydroxypropyl) 2-(trimethylazaniumyl)ethyl phosphate?
(3-butanoyloxy-2-hydroxypropyl) 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 327.31 g/mol, XLogP of -0.10, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-butanoyloxy-2-hydroxypropyl) 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 134433135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).