2-prop-2-enoyloxypropyl 2-(trimethylazaniumyl)ethyl phosphate

C11H22NO6P — CID 87338155

IUPAC2-prop-2-enoyloxypropyl 2-(trimethylazaniumyl)ethyl phosphate
SMILESC=CC(=O)OC(C)COP(=O)([O-])OCC[N+](C)(C)C
InChIInChI=1S/C11H22NO6P/c1-6-11(13)18-10(2)9-17-19(14,15)16-8-7-12(3,4)5/h6,10H,1,7-9H2,2-5H3
InChIKeyNZLIHSNMFSPPEP-UHFFFAOYSA-N
MW295.27 g/mol
LogP0.31
Rot. Bonds9

About 2-prop-2-enoyloxypropyl 2-(trimethylazaniumyl)ethyl phosphate

2-prop-2-enoyloxypropyl 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 87338155) has the molecular formula C11H22NO6P and a molecular weight of 295.27 g/mol. Its IUPAC name is 2-prop-2-enoyloxypropyl 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

Compound Name2-prop-2-enoyloxypropyl 2-(trimethylazaniumyl)ethyl phosphate
PubChem CID87338155
Molecular FormulaC11H22NO6P
Molecular Weight295.27 g/mol
Exact Mass295.12
IUPAC Name2-prop-2-enoyloxypropyl 2-(trimethylazaniumyl)ethyl phosphate
SMILESC=CC(=O)OC(C)COP(=O)([O-])OCC[N+](C)(C)C
InChIInChI=1S/C11H22NO6P/c1-6-11(13)18-10(2)9-17-19(14,15)16-8-7-12(3,4)5/h6,10H,1,7-9H2,2-5H3
InChIKeyNZLIHSNMFSPPEP-UHFFFAOYSA-N
XLogP0.31
TPSA84.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.27
LogP ≤ 50.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

[(2R)-3-hexadecanoyloxy-2-prop-2-enoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 24778752
prop-2-enyl 2-(trimethylazaniumyl)ethyl phosphate
CID 11535902
[(2R)-2-acetyloxy-3-hydroxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 24779495
[(2R)-2-acetyloxy-3-dec-9-enoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 24779370
[(2R)-2-hydroperoxy-3-prop-2-enoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 87170931
2,2-di(pentanoyloxy)ethyl 2-(trimethylazaniumyl)ethyl phosphate
CID 10112279
32-[oxido-[2-(trimethylazaniumyl)ethoxy]phosphoryl]oxydotriacontyl 2-(trimethylazaniumyl)ethyl phosphate
CID 11366358
[2-(3-carboxyprop-2-enoyloxy)-3-pentoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 88672360
[3-hydroxy-2-(octadecanoylamino)propyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 59982936
1-prop-2-enoyloxyethyl-[2-(trimethylazaniumyl)ethoxy]phosphanide
CID 175035365
[(2R)-2,3-bis(2,6,10,14-tetramethylpentadecanoyloxy)propyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 177495077
[(2R)-3-octadecanoyloxy-2-octadec-17-enoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 134752542

Frequently Asked Questions

What is the IUPAC name of 2-prop-2-enoyloxypropyl 2-(trimethylazaniumyl)ethyl phosphate?
The IUPAC name of 2-prop-2-enoyloxypropyl 2-(trimethylazaniumyl)ethyl phosphate (CID 87338155) is 2-prop-2-enoyloxypropyl 2-(trimethylazaniumyl)ethyl phosphate.
What is the SMILES notation for 2-prop-2-enoyloxypropyl 2-(trimethylazaniumyl)ethyl phosphate?
The canonical SMILES for 2-prop-2-enoyloxypropyl 2-(trimethylazaniumyl)ethyl phosphate is C=CC(=O)OC(C)COP(=O)([O-])OCC[N+](C)(C)C.
What is the InChIKey of 2-prop-2-enoyloxypropyl 2-(trimethylazaniumyl)ethyl phosphate?
The InChIKey is NZLIHSNMFSPPEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22NO6P/c1-6-11(13)18-10(2)9-17-19(14,15)16-8-7-12(3,4)5/h6,10H,1,7-9H2,2-5H3.
What are the key properties of 2-prop-2-enoyloxypropyl 2-(trimethylazaniumyl)ethyl phosphate?
2-prop-2-enoyloxypropyl 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 295.27 g/mol, XLogP of 0.31, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-prop-2-enoyloxypropyl 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 87338155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).