2-methylprop-2-enoyloxymethyl (trimethylazaniumyl)methyl phosphate

C9H18NO6P — CID 22947974

IUPAC2-methylprop-2-enoyloxymethyl (trimethylazaniumyl)methyl phosphate
SMILESC=C(C)C(=O)OCOP(=O)([O-])OC[N+](C)(C)C
InChIInChI=1S/C9H18NO6P/c1-8(2)9(11)14-7-16-17(12,13)15-6-10(3,4)5/h1,6-7H2,2-5H3
InChIKeyUWGSFOHZGQJNDS-UHFFFAOYSA-N
MW267.22 g/mol
LogP0.23
Rot. Bonds7

About 2-methylprop-2-enoyloxymethyl (trimethylazaniumyl)methyl phosphate

2-methylprop-2-enoyloxymethyl (trimethylazaniumyl)methyl phosphate (PubChem CID 22947974) has the molecular formula C9H18NO6P and a molecular weight of 267.22 g/mol. Its IUPAC name is 2-methylprop-2-enoyloxymethyl (trimethylazaniumyl)methyl phosphate.

Molecular Properties

Compound Name2-methylprop-2-enoyloxymethyl (trimethylazaniumyl)methyl phosphate
PubChem CID22947974
Molecular FormulaC9H18NO6P
Molecular Weight267.22 g/mol
Exact Mass267.09
IUPAC Name2-methylprop-2-enoyloxymethyl (trimethylazaniumyl)methyl phosphate
SMILESC=C(C)C(=O)OCOP(=O)([O-])OC[N+](C)(C)C
InChIInChI=1S/C9H18NO6P/c1-8(2)9(11)14-7-16-17(12,13)15-6-10(3,4)5/h1,6-7H2,2-5H3
InChIKeyUWGSFOHZGQJNDS-UHFFFAOYSA-N
XLogP0.23
TPSA84.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.22
LogP ≤ 50.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', '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

4-(2-methylprop-2-enoyloxy)butyl 4-(trimethylazaniumyl)butyl phosphate
CID 87219325
2-[hydroxy(2-methylprop-2-enoyloxymethoxy)phosphoryl]oxyethyl-trimethylazanium
CID 59319478
deuterium monohydride;trimethyl(2-methylprop-2-enoyloxymethyl)azanium
CID 158402875
carboxymethyl (trimethylazaniumyl)methyl phosphate
CID 59318554
potassium bis[4-(2-methylprop-2-enoyloxy)butyl] phosphate
CID 122611569
magnesium bis(bis[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethyl] phosphate)
CID 122612579
2-(2-methylprop-2-enoyloxy)ethyl-[2-(trimethylazaniumyl)ethoxy]phosphinate
CID 168739596
[hydroxy(methyl)phosphinothioyl]oxymethyl 2-methylprop-2-enoate
CID 20684939
4-(2-methylprop-2-enoyloxy)butyl (trimethylazaniumyl) phosphate
CID 137354173
dilithium;2-(2-methylprop-2-enoyloxy)ethyl phosphate
CID 122611995
[6-(2-methylprop-2-enoyloxy)-1-(trimethylazaniumyl)hexan-2-yl] hydrogen phosphate
CID 25154167
sodium 2-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethoxy]ethyl hydrogen phosphate
CID 122613092

Frequently Asked Questions

What is the IUPAC name of 2-methylprop-2-enoyloxymethyl (trimethylazaniumyl)methyl phosphate?
The IUPAC name of 2-methylprop-2-enoyloxymethyl (trimethylazaniumyl)methyl phosphate (CID 22947974) is 2-methylprop-2-enoyloxymethyl (trimethylazaniumyl)methyl phosphate.
What is the SMILES notation for 2-methylprop-2-enoyloxymethyl (trimethylazaniumyl)methyl phosphate?
The canonical SMILES for 2-methylprop-2-enoyloxymethyl (trimethylazaniumyl)methyl phosphate is C=C(C)C(=O)OCOP(=O)([O-])OC[N+](C)(C)C.
What is the InChIKey of 2-methylprop-2-enoyloxymethyl (trimethylazaniumyl)methyl phosphate?
The InChIKey is UWGSFOHZGQJNDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18NO6P/c1-8(2)9(11)14-7-16-17(12,13)15-6-10(3,4)5/h1,6-7H2,2-5H3.
What are the key properties of 2-methylprop-2-enoyloxymethyl (trimethylazaniumyl)methyl phosphate?
2-methylprop-2-enoyloxymethyl (trimethylazaniumyl)methyl phosphate has a molecular weight of 267.22 g/mol, XLogP of 0.23, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylprop-2-enoyloxymethyl (trimethylazaniumyl)methyl phosphate is sourced from PubChem (CID 22947974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).