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

C11H22NO6P — CID 137354173

IUPAC4-(2-methylprop-2-enoyloxy)butyl (trimethylazaniumyl) phosphate
SMILESC=C(C)C(=O)OCCCCOP(=O)([O-])O[N+](C)(C)C
InChIInChI=1S/C11H22NO6P/c1-10(2)11(13)16-8-6-7-9-17-19(14,15)18-12(3,4)5/h1,6-9H2,2-5H3
InChIKeyQWBHCIJLXJWKFG-UHFFFAOYSA-N
MW295.27 g/mol
LogP1.01
Rot. Bonds9

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

4-(2-methylprop-2-enoyloxy)butyl (trimethylazaniumyl) phosphate (PubChem CID 137354173) has the molecular formula C11H22NO6P and a molecular weight of 295.27 g/mol. Its IUPAC name is 4-(2-methylprop-2-enoyloxy)butyl (trimethylazaniumyl) phosphate.

Molecular Properties

Compound Name4-(2-methylprop-2-enoyloxy)butyl (trimethylazaniumyl) phosphate
PubChem CID137354173
Molecular FormulaC11H22NO6P
Molecular Weight295.27 g/mol
Exact Mass295.12
IUPAC Name4-(2-methylprop-2-enoyloxy)butyl (trimethylazaniumyl) phosphate
SMILESC=C(C)C(=O)OCCCCOP(=O)([O-])O[N+](C)(C)C
InChIInChI=1S/C11H22NO6P/c1-10(2)11(13)16-8-6-7-9-17-19(14,15)18-12(3,4)5/h1,6-9H2,2-5H3
InChIKeyQWBHCIJLXJWKFG-UHFFFAOYSA-N
XLogP1.01
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 ≤ 51.01
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': 'Oxygen-nitrogen_single_bond', '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
4-(2-methylprop-2-enoyloxy)butyl 4-(trimethylazaniumyl)butyl phosphate
CID 87219325
calcium 6-(2-methylprop-2-enoyloxy)hexyl phosphate
CID 122612776
5-(2-methylprop-2-enoyloxy)pentyl 2-(tripropylazaniumyl)ethyl phosphate;phosphoric acid
CID 87327166
methyl-[10-(2-methylprop-2-enoyloxy)decoxy]phosphinic acid
CID 164973932
bis[4-(2-methylprop-2-enoyloxy)butyl] oxalate
CID 118147382
2-[hydroxy-[5-(2-methylprop-2-enoyloxy)pentoxy]phosphoryl]oxyethyl-trimethylazanium
CID 19378254
magnesium bis(bis[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethyl] phosphate)
CID 122612579
3-(2-methylprop-2-enoyloxy)propyl 2-methylprop-2-enoate;phosphoric acid
CID 87531056
ethyl [6-(2-methylprop-2-enoyloxy)-4-(trimethylazaniumyl)hexyl] phosphate
CID 175328593
ethene;4-(2-methylprop-2-enoyloxy)butyl 2-methylprop-2-enoate;6-(2-methylprop-2-enoyloxy)hexyl 2-methylprop-2-enoate
CID 88685309
18-dihydroxyphosphinothioyloxyoctadecyl 2-methylprop-2-enoate
CID 22708493

Frequently Asked Questions

What is the IUPAC name of 4-(2-methylprop-2-enoyloxy)butyl (trimethylazaniumyl) phosphate?
The IUPAC name of 4-(2-methylprop-2-enoyloxy)butyl (trimethylazaniumyl) phosphate (CID 137354173) is 4-(2-methylprop-2-enoyloxy)butyl (trimethylazaniumyl) phosphate.
What is the SMILES notation for 4-(2-methylprop-2-enoyloxy)butyl (trimethylazaniumyl) phosphate?
The canonical SMILES for 4-(2-methylprop-2-enoyloxy)butyl (trimethylazaniumyl) phosphate is C=C(C)C(=O)OCCCCOP(=O)([O-])O[N+](C)(C)C.
What is the InChIKey of 4-(2-methylprop-2-enoyloxy)butyl (trimethylazaniumyl) phosphate?
The InChIKey is QWBHCIJLXJWKFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22NO6P/c1-10(2)11(13)16-8-6-7-9-17-19(14,15)18-12(3,4)5/h1,6-9H2,2-5H3.
What are the key properties of 4-(2-methylprop-2-enoyloxy)butyl (trimethylazaniumyl) phosphate?
4-(2-methylprop-2-enoyloxy)butyl (trimethylazaniumyl) phosphate has a molecular weight of 295.27 g/mol, XLogP of 1.01, 9 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 (trimethylazaniumyl) phosphate is sourced from PubChem (CID 137354173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).