2-(2-methylprop-2-enoyloxy)ethyl 2-(triethylazaniumyl)ethyl phosphate

C14H28NO6P — CID 19378249

IUPAC2-(2-methylprop-2-enoyloxy)ethyl 2-(triethylazaniumyl)ethyl phosphate
SMILESC=C(C)C(=O)OCCOP(=O)([O-])OCC[N+](CC)(CC)CC
InChIInChI=1S/C14H28NO6P/c1-6-15(7-2,8-3)9-10-20-22(17,18)21-12-11-19-14(16)13(4)5/h4,6-12H2,1-3,5H3
InChIKeyNDQUNWBAXKLPLH-UHFFFAOYSA-N
MW337.35 g/mol
LogP1.48
Rot. Bonds12

About 2-(2-methylprop-2-enoyloxy)ethyl 2-(triethylazaniumyl)ethyl phosphate

2-(2-methylprop-2-enoyloxy)ethyl 2-(triethylazaniumyl)ethyl phosphate (PubChem CID 19378249) has the molecular formula C14H28NO6P and a molecular weight of 337.35 g/mol. Its IUPAC name is 2-(2-methylprop-2-enoyloxy)ethyl 2-(triethylazaniumyl)ethyl phosphate.

Molecular Properties

Compound Name2-(2-methylprop-2-enoyloxy)ethyl 2-(triethylazaniumyl)ethyl phosphate
PubChem CID19378249
Molecular FormulaC14H28NO6P
Molecular Weight337.35 g/mol
Exact Mass337.17
IUPAC Name2-(2-methylprop-2-enoyloxy)ethyl 2-(triethylazaniumyl)ethyl phosphate
SMILESC=C(C)C(=O)OCCOP(=O)([O-])OCC[N+](CC)(CC)CC
InChIInChI=1S/C14H28NO6P/c1-6-15(7-2,8-3)9-10-20-22(17,18)21-12-11-19-14(16)13(4)5/h4,6-12H2,1-3,5H3
InChIKeyNDQUNWBAXKLPLH-UHFFFAOYSA-N
XLogP1.48
TPSA84.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.35
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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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Frequently Asked Questions

What is the IUPAC name of 2-(2-methylprop-2-enoyloxy)ethyl 2-(triethylazaniumyl)ethyl phosphate?
The IUPAC name of 2-(2-methylprop-2-enoyloxy)ethyl 2-(triethylazaniumyl)ethyl phosphate (CID 19378249) is 2-(2-methylprop-2-enoyloxy)ethyl 2-(triethylazaniumyl)ethyl phosphate.
What is the SMILES notation for 2-(2-methylprop-2-enoyloxy)ethyl 2-(triethylazaniumyl)ethyl phosphate?
The canonical SMILES for 2-(2-methylprop-2-enoyloxy)ethyl 2-(triethylazaniumyl)ethyl phosphate is C=C(C)C(=O)OCCOP(=O)([O-])OCC[N+](CC)(CC)CC.
What is the InChIKey of 2-(2-methylprop-2-enoyloxy)ethyl 2-(triethylazaniumyl)ethyl phosphate?
The InChIKey is NDQUNWBAXKLPLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28NO6P/c1-6-15(7-2,8-3)9-10-20-22(17,18)21-12-11-19-14(16)13(4)5/h4,6-12H2,1-3,5H3.
What are the key properties of 2-(2-methylprop-2-enoyloxy)ethyl 2-(triethylazaniumyl)ethyl phosphate?
2-(2-methylprop-2-enoyloxy)ethyl 2-(triethylazaniumyl)ethyl phosphate has a molecular weight of 337.35 g/mol, XLogP of 1.48, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylprop-2-enoyloxy)ethyl 2-(triethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 19378249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).