butyl 2-methylprop-2-enoate;2-[ethoxy(hydroxy)phosphoryl]oxyethyl-trimethylazanium;hydrate

C15H35NO7P+ — CID 174822784

IUPACbutyl 2-methylprop-2-enoate;2-[ethoxy(hydroxy)phosphoryl]oxyethyl-trimethylazanium;hydrate
SMILESC=C(C)C(=O)OCCCC.CCOP(=O)(O)OCC[N+](C)(C)C.O
InChIInChI=1S/C8H14O2.C7H18NO4P.H2O/c1-4-5-6-10-8(9)7(2)3;1-5-11-13(9,10)12-7-6-8(2,3)4;/h2,4-6H2,1,3H3;5-7H2,1-4H3;1H2/p+1
InChIKeyXUOCRCDHBBVSEO-UHFFFAOYSA-O
MW372.42 g/mol
LogP1.93
Rot. Bonds10

About butyl 2-methylprop-2-enoate;2-[ethoxy(hydroxy)phosphoryl]oxyethyl-trimethylazanium;hydrate

butyl 2-methylprop-2-enoate;2-[ethoxy(hydroxy)phosphoryl]oxyethyl-trimethylazanium;hydrate (PubChem CID 174822784) has the molecular formula C15H35NO7P+ and a molecular weight of 372.42 g/mol. Its IUPAC name is butyl 2-methylprop-2-enoate;2-[ethoxy(hydroxy)phosphoryl]oxyethyl-trimethylazanium;hydrate.

Molecular Properties

Compound Namebutyl 2-methylprop-2-enoate;2-[ethoxy(hydroxy)phosphoryl]oxyethyl-trimethylazanium;hydrate
PubChem CID174822784
Molecular FormulaC15H35NO7P+
Molecular Weight372.42 g/mol
Exact Mass372.21
IUPAC Namebutyl 2-methylprop-2-enoate;2-[ethoxy(hydroxy)phosphoryl]oxyethyl-trimethylazanium;hydrate
SMILESC=C(C)C(=O)OCCCC.CCOP(=O)(O)OCC[N+](C)(C)C.O
InChIInChI=1S/C8H14O2.C7H18NO4P.H2O/c1-4-5-6-10-8(9)7(2)3;1-5-11-13(9,10)12-7-6-8(2,3)4;/h2,4-6H2,1,3H3;5-7H2,1-4H3;1H2/p+1
InChIKeyXUOCRCDHBBVSEO-UHFFFAOYSA-O
XLogP1.93
TPSA113.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.42
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

2-[hydroxy-[5-(2-methylprop-2-enoyloxy)pentoxy]phosphoryl]oxyethyl-trimethylazanium
CID 19378254
butyl 2-methylprop-2-enoate;trimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium;chloride
CID 87942393
2-[hydroxy(2-methylprop-2-enoyloxymethoxy)phosphoryl]oxyethyl-trimethylazanium
CID 59319478
2-[hydroxy(2-methoxyethoxy)phosphoryl]oxyethyl-dimethyl-[3-(2-methylprop-2-enoyloxy)propyl]azanium
CID 89310948
triethyl-[3-[hydroxy-[4-(2-methylprop-2-enoyloxy)butoxy]phosphoryl]oxypropyl]azanium
CID 87835424
triethyl-[4-[hydroxy-[3-(2-methylprop-2-enoyloxy)propoxy]phosphoryl]oxybutyl]azanium
CID 87834394
2-[hydroxy(2-methylprop-2-enoylperoxy)phosphoryl]oxyethyl-trimethylazanium
CID 135125532
butyl 2-methylprop-2-enoate;methane
CID 159646333
butyl 2-methylprop-2-enoate;λ2-stannane
CID 173448670
butyl 2-methylprop-2-enoate;ethene
CID 158758814
2-(2-methylprop-2-enoyloxy)ethyl-[2-(trimethylazaniumyl)ethoxy]phosphinate
CID 168739596
butyl 2-methylprop-2-enoate;2-methoxyethyl 2-methylprop-2-enoate
CID 88636576

Frequently Asked Questions

What is the IUPAC name of butyl 2-methylprop-2-enoate;2-[ethoxy(hydroxy)phosphoryl]oxyethyl-trimethylazanium;hydrate?
The IUPAC name of butyl 2-methylprop-2-enoate;2-[ethoxy(hydroxy)phosphoryl]oxyethyl-trimethylazanium;hydrate (CID 174822784) is butyl 2-methylprop-2-enoate;2-[ethoxy(hydroxy)phosphoryl]oxyethyl-trimethylazanium;hydrate.
What is the SMILES notation for butyl 2-methylprop-2-enoate;2-[ethoxy(hydroxy)phosphoryl]oxyethyl-trimethylazanium;hydrate?
The canonical SMILES for butyl 2-methylprop-2-enoate;2-[ethoxy(hydroxy)phosphoryl]oxyethyl-trimethylazanium;hydrate is C=C(C)C(=O)OCCCC.CCOP(=O)(O)OCC[N+](C)(C)C.O.
What is the InChIKey of butyl 2-methylprop-2-enoate;2-[ethoxy(hydroxy)phosphoryl]oxyethyl-trimethylazanium;hydrate?
The InChIKey is XUOCRCDHBBVSEO-UHFFFAOYSA-O. The full InChI is InChI=1S/C8H14O2.C7H18NO4P.H2O/c1-4-5-6-10-8(9)7(2)3;1-5-11-13(9,10)12-7-6-8(2,3)4;/h2,4-6H2,1,3H3;5-7H2,1-4H3;1H2/p+1.
What are the key properties of butyl 2-methylprop-2-enoate;2-[ethoxy(hydroxy)phosphoryl]oxyethyl-trimethylazanium;hydrate?
butyl 2-methylprop-2-enoate;2-[ethoxy(hydroxy)phosphoryl]oxyethyl-trimethylazanium;hydrate has a molecular weight of 372.42 g/mol, XLogP of 1.93, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-methylprop-2-enoate;2-[ethoxy(hydroxy)phosphoryl]oxyethyl-trimethylazanium;hydrate is sourced from PubChem (CID 174822784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).