butyl 2-methylprop-2-enoate;[2-[hydroxy-[2-(2-methylprop-2-enoyloxy)ethyl]phosphanyl]-2-oxoethyl]-trimethylazanium

C19H35NO6P+ — CID 87724338

IUPACbutyl 2-methylprop-2-enoate;[2-[hydroxy-[2-(2-methylprop-2-enoyloxy)ethyl]phosphanyl]-2-oxoethyl]-trimethylazanium
SMILESC=C(C)C(=O)OCCCC.C=C(C)C(=O)OCCP(O)C(=O)C[N+](C)(C)C
InChIInChI=1S/C11H21NO4P.C8H14O2/c1-9(2)11(14)16-6-7-17(15)10(13)8-12(3,4)5;1-4-5-6-10-8(9)7(2)3/h15H,1,6-8H2,2-5H3;2,4-6H2,1,3H3/q+1;
InChIKeyKGWGBZFNIYJLKD-UHFFFAOYSA-N
MW404.46 g/mol
LogP2.63
Rot. Bonds11

About butyl 2-methylprop-2-enoate;[2-[hydroxy-[2-(2-methylprop-2-enoyloxy)ethyl]phosphanyl]-2-oxoethyl]-trimethylazanium

butyl 2-methylprop-2-enoate;[2-[hydroxy-[2-(2-methylprop-2-enoyloxy)ethyl]phosphanyl]-2-oxoethyl]-trimethylazanium (PubChem CID 87724338) has the molecular formula C19H35NO6P+ and a molecular weight of 404.46 g/mol. Its IUPAC name is butyl 2-methylprop-2-enoate;[2-[hydroxy-[2-(2-methylprop-2-enoyloxy)ethyl]phosphanyl]-2-oxoethyl]-trimethylazanium.

Molecular Properties

Compound Namebutyl 2-methylprop-2-enoate;[2-[hydroxy-[2-(2-methylprop-2-enoyloxy)ethyl]phosphanyl]-2-oxoethyl]-trimethylazanium
PubChem CID87724338
Molecular FormulaC19H35NO6P+
Molecular Weight404.46 g/mol
Exact Mass404.22
IUPAC Namebutyl 2-methylprop-2-enoate;[2-[hydroxy-[2-(2-methylprop-2-enoyloxy)ethyl]phosphanyl]-2-oxoethyl]-trimethylazanium
SMILESC=C(C)C(=O)OCCCC.C=C(C)C(=O)OCCP(O)C(=O)C[N+](C)(C)C
InChIInChI=1S/C11H21NO4P.C8H14O2/c1-9(2)11(14)16-6-7-17(15)10(13)8-12(3,4)5;1-4-5-6-10-8(9)7(2)3/h15H,1,6-8H2,2-5H3;2,4-6H2,1,3H3/q+1;
InChIKeyKGWGBZFNIYJLKD-UHFFFAOYSA-N
XLogP2.63
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.46
LogP ≤ 52.63
H-Bond Donors ≤ 51
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

[2-[hydroxy-[2-(2-methylprop-2-enoyloxy)ethyl]phosphanyl]-2-oxoethyl]-trimethylazanium;2-methylprop-2-enoate
CID 87864558
butyl 2-methylprop-2-enoate;trimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium;chloride
CID 87942393
butyl 2-methylprop-2-enoate;ethene
CID 158758814
butyl 2-methylprop-2-enoate;methane
CID 159646333
butyl 2-methylprop-2-enoate;λ2-stannane
CID 173448670
butyl 2-methylprop-2-enoate;carbamic acid
CID 174813698
butyl 2-methylprop-2-enoate;hexyl 2-methylprop-2-enoate
CID 19882000
butyl 2-methylprop-2-enoate;2-methoxyethyl 2-methylprop-2-enoate
CID 88636576
decyl 2-methylprop-2-enoate;dodecyl 2-methylprop-2-enoate;heptadecyl 2-methylprop-2-enoate;hexadecyl 2-methylprop-2-enoate;nonadecyl 2-methylprop-2-enoate;nonyl 2-methylprop-2-enoate;octadecyl 2-methylprop-2-enoate;pentadecyl 2-methylprop-2-enoate;tetradecyl 2-methylprop-2-enoate;tridecyl 2-methylprop-2-enoate;undecyl 2-methylprop-2-enoate
CID 161498189
dodecyl 2-methylprop-2-enoate;hexadecyl 2-methylprop-2-enoate;icosyl 2-methylprop-2-enoate;octadecyl 2-methylprop-2-enoate;tetradecyl 2-methylprop-2-enoate
CID 170851547
octatetracontyl 2-methylprop-2-enoate
CID 141233444
decyl 2-methylprop-2-enoate;dodecyl 2-methylprop-2-enoate;hexadecyl 2-methylprop-2-enoate;pentadecyl 2-methylprop-2-enoate;tetradecyl 2-methylprop-2-enoate;tridecyl 2-methylprop-2-enoate;undecyl 2-methylprop-2-enoate
CID 164995054

Frequently Asked Questions

What is the IUPAC name of butyl 2-methylprop-2-enoate;[2-[hydroxy-[2-(2-methylprop-2-enoyloxy)ethyl]phosphanyl]-2-oxoethyl]-trimethylazanium?
The IUPAC name of butyl 2-methylprop-2-enoate;[2-[hydroxy-[2-(2-methylprop-2-enoyloxy)ethyl]phosphanyl]-2-oxoethyl]-trimethylazanium (CID 87724338) is butyl 2-methylprop-2-enoate;[2-[hydroxy-[2-(2-methylprop-2-enoyloxy)ethyl]phosphanyl]-2-oxoethyl]-trimethylazanium.
What is the SMILES notation for butyl 2-methylprop-2-enoate;[2-[hydroxy-[2-(2-methylprop-2-enoyloxy)ethyl]phosphanyl]-2-oxoethyl]-trimethylazanium?
The canonical SMILES for butyl 2-methylprop-2-enoate;[2-[hydroxy-[2-(2-methylprop-2-enoyloxy)ethyl]phosphanyl]-2-oxoethyl]-trimethylazanium is C=C(C)C(=O)OCCCC.C=C(C)C(=O)OCCP(O)C(=O)C[N+](C)(C)C.
What is the InChIKey of butyl 2-methylprop-2-enoate;[2-[hydroxy-[2-(2-methylprop-2-enoyloxy)ethyl]phosphanyl]-2-oxoethyl]-trimethylazanium?
The InChIKey is KGWGBZFNIYJLKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO4P.C8H14O2/c1-9(2)11(14)16-6-7-17(15)10(13)8-12(3,4)5;1-4-5-6-10-8(9)7(2)3/h15H,1,6-8H2,2-5H3;2,4-6H2,1,3H3/q+1;.
What are the key properties of butyl 2-methylprop-2-enoate;[2-[hydroxy-[2-(2-methylprop-2-enoyloxy)ethyl]phosphanyl]-2-oxoethyl]-trimethylazanium?
butyl 2-methylprop-2-enoate;[2-[hydroxy-[2-(2-methylprop-2-enoyloxy)ethyl]phosphanyl]-2-oxoethyl]-trimethylazanium has a molecular weight of 404.46 g/mol, XLogP of 2.63, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-methylprop-2-enoate;[2-[hydroxy-[2-(2-methylprop-2-enoyloxy)ethyl]phosphanyl]-2-oxoethyl]-trimethylazanium is sourced from PubChem (CID 87724338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).