2-prop-2-enoyloxyethyl (trimethylazaniumyl) phosphate

C8H16NO6P — CID 137354332

IUPAC2-prop-2-enoyloxyethyl (trimethylazaniumyl) phosphate
SMILESC=CC(=O)OCCOP(=O)([O-])O[N+](C)(C)C
InChIInChI=1S/C8H16NO6P/c1-5-8(10)13-6-7-14-16(11,12)15-9(2,3)4/h5H,1,6-7H2,2-4H3
InChIKeyDDTMBPXLPUCPGR-UHFFFAOYSA-N
MW253.19 g/mol
LogP-0.16
Rot. Bonds7

About 2-prop-2-enoyloxyethyl (trimethylazaniumyl) phosphate

2-prop-2-enoyloxyethyl (trimethylazaniumyl) phosphate (PubChem CID 137354332) has the molecular formula C8H16NO6P and a molecular weight of 253.19 g/mol. Its IUPAC name is 2-prop-2-enoyloxyethyl (trimethylazaniumyl) phosphate.

Molecular Properties

Compound Name2-prop-2-enoyloxyethyl (trimethylazaniumyl) phosphate
PubChem CID137354332
Molecular FormulaC8H16NO6P
Molecular Weight253.19 g/mol
Exact Mass253.07
IUPAC Name2-prop-2-enoyloxyethyl (trimethylazaniumyl) phosphate
SMILESC=CC(=O)OCCOP(=O)([O-])O[N+](C)(C)C
InChIInChI=1S/C8H16NO6P/c1-5-8(10)13-6-7-14-16(11,12)15-9(2,3)4/h5H,1,6-7H2,2-4H3
InChIKeyDDTMBPXLPUCPGR-UHFFFAOYSA-N
XLogP-0.16
TPSA84.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.19
LogP ≤ 5-0.16
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

bis(2-prop-2-enoyloxyethyl) phosphate
CID 22226175
magnesium 2-prop-2-enoyloxyethyl phosphate
CID 174879443
2-[bis(2-prop-2-enoyloxyethoxy)phosphoryloxy]ethyl prop-2-enoate
CID 13205776
tricopper;bis(bis[2-(2-methylprop-2-enoyloxy)ethyl] phosphate);bis(bis(2-prop-2-enoyloxyethyl) phosphate);methane;2-(2-methylprop-2-enoyloxy)ethyl phosphate;2-prop-2-enoyloxyethyl phosphate
CID 162157563
sodium 2-[2-[2-(2-prop-2-enoyloxyethoxy)ethoxy]ethoxy]ethyl hydrogen phosphate
CID 172740430
2-prop-2-enoyloxyethyl prop-2-enoate;zinc
CID 88622091
2-prop-2-enoyloxyethoxy(2-prop-2-enoyloxyethyl)phosphinic acid
CID 87504188
2-[ethoxy(methoxy)phosphoryl]oxyethyl prop-2-enoate
CID 175376147
2-[dimethyl(2-prop-2-enoyloxyethyl)azaniumyl]ethyl-hydroxyphosphinate
CID 172841486
2-[bis(2-prop-2-enoyloxyethoxy)phosphoryloxy]ethyl prop-2-enoate;bis(2-methylprop-2-enoic acid);phosphoric acid
CID 172847247
2-(2-methoxyethoxy)prop-2-enoic acid;2-methoxyethyl prop-2-enoate
CID 175833181
2-prop-2-enoyloxypropyl 2-(trimethylazaniumyl)ethyl phosphate
CID 87338155

Frequently Asked Questions

What is the IUPAC name of 2-prop-2-enoyloxyethyl (trimethylazaniumyl) phosphate?
The IUPAC name of 2-prop-2-enoyloxyethyl (trimethylazaniumyl) phosphate (CID 137354332) is 2-prop-2-enoyloxyethyl (trimethylazaniumyl) phosphate.
What is the SMILES notation for 2-prop-2-enoyloxyethyl (trimethylazaniumyl) phosphate?
The canonical SMILES for 2-prop-2-enoyloxyethyl (trimethylazaniumyl) phosphate is C=CC(=O)OCCOP(=O)([O-])O[N+](C)(C)C.
What is the InChIKey of 2-prop-2-enoyloxyethyl (trimethylazaniumyl) phosphate?
The InChIKey is DDTMBPXLPUCPGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16NO6P/c1-5-8(10)13-6-7-14-16(11,12)15-9(2,3)4/h5H,1,6-7H2,2-4H3.
What are the key properties of 2-prop-2-enoyloxyethyl (trimethylazaniumyl) phosphate?
2-prop-2-enoyloxyethyl (trimethylazaniumyl) phosphate has a molecular weight of 253.19 g/mol, XLogP of -0.16, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-prop-2-enoyloxyethyl (trimethylazaniumyl) phosphate is sourced from PubChem (CID 137354332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).