4-(2-methylprop-2-enoyloxy)butyl 4-(trimethylazaniumyl)butyl phosphate

C15H30NO6P — CID 87219325

IUPAC4-(2-methylprop-2-enoyloxy)butyl 4-(trimethylazaniumyl)butyl phosphate
SMILESC=C(C)C(=O)OCCCCOP(=O)([O-])OCCCC[N+](C)(C)C
InChIInChI=1S/C15H30NO6P/c1-14(2)15(17)20-11-8-9-13-22-23(18,19)21-12-7-6-10-16(3,4)5/h1,6-13H2,2-5H3
InChIKeyUFTPEXHWHDZCDH-UHFFFAOYSA-N
MW351.38 g/mol
LogP1.87
Rot. Bonds13

About 4-(2-methylprop-2-enoyloxy)butyl 4-(trimethylazaniumyl)butyl phosphate

4-(2-methylprop-2-enoyloxy)butyl 4-(trimethylazaniumyl)butyl phosphate (PubChem CID 87219325) has the molecular formula C15H30NO6P and a molecular weight of 351.38 g/mol. Its IUPAC name is 4-(2-methylprop-2-enoyloxy)butyl 4-(trimethylazaniumyl)butyl phosphate.

Molecular Properties

Compound Name4-(2-methylprop-2-enoyloxy)butyl 4-(trimethylazaniumyl)butyl phosphate
PubChem CID87219325
Molecular FormulaC15H30NO6P
Molecular Weight351.38 g/mol
Exact Mass351.18
IUPAC Name4-(2-methylprop-2-enoyloxy)butyl 4-(trimethylazaniumyl)butyl phosphate
SMILESC=C(C)C(=O)OCCCCOP(=O)([O-])OCCCC[N+](C)(C)C
InChIInChI=1S/C15H30NO6P/c1-14(2)15(17)20-11-8-9-13-22-23(18,19)21-12-7-6-10-16(3,4)5/h1,6-13H2,2-5H3
InChIKeyUFTPEXHWHDZCDH-UHFFFAOYSA-N
XLogP1.87
TPSA84.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.38
LogP ≤ 51.87
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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Related Compounds

potassium bis[4-(2-methylprop-2-enoyloxy)butyl] phosphate
CID 122611569
trimethyl-[16-(2-methylprop-2-enoyloxy)hexadecyl]azanium
CID 22327734
4-(2-methylprop-2-enoyloxy)butyl (trimethylazaniumyl) phosphate
CID 137354173
2-[hydroxy-[5-(2-methylprop-2-enoyloxy)pentoxy]phosphoryl]oxyethyl-trimethylazanium
CID 19378254
5-(2-methylprop-2-enoyloxy)pentyl 2-(tripropylazaniumyl)ethyl phosphate;phosphoric acid
CID 87327166
calcium 6-(2-methylprop-2-enoyloxy)hexyl phosphate
CID 122612776
azane;trimethyl-[3-(2-methylprop-2-enoyloxy)propyl]azanium;iodide;hydroiodide
CID 174627392
2-(2-methylprop-2-enoyloxy)ethyl-[2-(trimethylazaniumyl)ethoxy]phosphinate
CID 168739596
trimethyl-[9-(2-methylprop-2-enoyloxy)-4-phosphonooxynonyl]azanium
CID 22608904
magnesium bis(bis[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethyl] phosphate)
CID 122612579
methyl-[10-(2-methylprop-2-enoyloxy)decoxy]phosphinic acid
CID 164973932
decyl(trimethyl)azanium;dioctyl phosphate
CID 170436179

Frequently Asked Questions

What is the IUPAC name of 4-(2-methylprop-2-enoyloxy)butyl 4-(trimethylazaniumyl)butyl phosphate?
The IUPAC name of 4-(2-methylprop-2-enoyloxy)butyl 4-(trimethylazaniumyl)butyl phosphate (CID 87219325) is 4-(2-methylprop-2-enoyloxy)butyl 4-(trimethylazaniumyl)butyl phosphate.
What is the SMILES notation for 4-(2-methylprop-2-enoyloxy)butyl 4-(trimethylazaniumyl)butyl phosphate?
The canonical SMILES for 4-(2-methylprop-2-enoyloxy)butyl 4-(trimethylazaniumyl)butyl phosphate is C=C(C)C(=O)OCCCCOP(=O)([O-])OCCCC[N+](C)(C)C.
What is the InChIKey of 4-(2-methylprop-2-enoyloxy)butyl 4-(trimethylazaniumyl)butyl phosphate?
The InChIKey is UFTPEXHWHDZCDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30NO6P/c1-14(2)15(17)20-11-8-9-13-22-23(18,19)21-12-7-6-10-16(3,4)5/h1,6-13H2,2-5H3.
What are the key properties of 4-(2-methylprop-2-enoyloxy)butyl 4-(trimethylazaniumyl)butyl phosphate?
4-(2-methylprop-2-enoyloxy)butyl 4-(trimethylazaniumyl)butyl phosphate has a molecular weight of 351.38 g/mol, XLogP of 1.87, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylprop-2-enoyloxy)butyl 4-(trimethylazaniumyl)butyl phosphate is sourced from PubChem (CID 87219325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).