(2-hydroxy-3-prop-2-enoyloxypropyl)-dimethyl-[2-(2-methylbutanoyloxy)ethyl]azanium

C15H28NO5+ — CID 162495521

IUPAC(2-hydroxy-3-prop-2-enoyloxypropyl)-dimethyl-[2-(2-methylbutanoyloxy)ethyl]azanium
SMILESC=CC(=O)OCC(O)C[N+](C)(C)CCOC(=O)C(C)CC
InChIInChI=1S/C15H28NO5/c1-6-12(3)15(19)20-9-8-16(4,5)10-13(17)11-21-14(18)7-2/h7,12-13,17H,2,6,8-11H2,1,3-5H3/q+1
InChIKeyCUYLOFAPAOZHNM-UHFFFAOYSA-N
MW302.39 g/mol
LogP0.74
Rot. Bonds10

About (2-hydroxy-3-prop-2-enoyloxypropyl)-dimethyl-[2-(2-methylbutanoyloxy)ethyl]azanium

(2-hydroxy-3-prop-2-enoyloxypropyl)-dimethyl-[2-(2-methylbutanoyloxy)ethyl]azanium (PubChem CID 162495521) has the molecular formula C15H28NO5+ and a molecular weight of 302.39 g/mol. Its IUPAC name is (2-hydroxy-3-prop-2-enoyloxypropyl)-dimethyl-[2-(2-methylbutanoyloxy)ethyl]azanium.

Molecular Properties

Compound Name(2-hydroxy-3-prop-2-enoyloxypropyl)-dimethyl-[2-(2-methylbutanoyloxy)ethyl]azanium
PubChem CID162495521
Molecular FormulaC15H28NO5+
Molecular Weight302.39 g/mol
Exact Mass302.20
IUPAC Name(2-hydroxy-3-prop-2-enoyloxypropyl)-dimethyl-[2-(2-methylbutanoyloxy)ethyl]azanium
SMILESC=CC(=O)OCC(O)C[N+](C)(C)CCOC(=O)C(C)CC
InChIInChI=1S/C15H28NO5/c1-6-12(3)15(19)20-9-8-16(4,5)10-13(17)11-21-14(18)7-2/h7,12-13,17H,2,6,8-11H2,1,3-5H3/q+1
InChIKeyCUYLOFAPAOZHNM-UHFFFAOYSA-N
XLogP0.74
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.39
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

[3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] 2-methylbutanoate
CID 58805573
[(2S)-2-hydroxybutyl] prop-2-enoate
CID 141242121
2-hydroxypropyl 2-methyl-3-prop-2-enoyloxypropanoate
CID 151533065
1-O-[2-(2-methylbutanoyloxy)ethyl] 5-O-(2-prop-2-enoyloxyethyl) 4-ethyl-2-methylpentanedioate
CID 166589996
ethyl-dimethyl-(2-prop-2-enoyloxyethyl)azanium iodide
CID 86070106
2-(5-prop-2-enoyloxypentan-2-yloxy)ethyl 2-methylbutanoate
CID 58040725
2-(4-prop-2-enoyloxybutanoyloxy)ethyl 2-methylbutanoate
CID 58203094
1-O-(2-hydroxy-3-prop-2-enoyloxypropyl) 5-O-methyl 4-ethyl-2-methylpentanedioate
CID 59302077
(4-hydroxy-5-prop-2-enoyloxypentyl) prop-2-enoate
CID 19429008
diethyl-propan-2-yl-(2-prop-2-enoyloxyethyl)azanium bromide
CID 141387980
3-[dimethyl(3-prop-2-enoyloxypropyl)azaniumyl]-2-hydroxypropane-1-sulfonate
CID 156509263
4-methylhexyl prop-2-enoate
CID 58980362

Frequently Asked Questions

What is the IUPAC name of (2-hydroxy-3-prop-2-enoyloxypropyl)-dimethyl-[2-(2-methylbutanoyloxy)ethyl]azanium?
The IUPAC name of (2-hydroxy-3-prop-2-enoyloxypropyl)-dimethyl-[2-(2-methylbutanoyloxy)ethyl]azanium (CID 162495521) is (2-hydroxy-3-prop-2-enoyloxypropyl)-dimethyl-[2-(2-methylbutanoyloxy)ethyl]azanium.
What is the SMILES notation for (2-hydroxy-3-prop-2-enoyloxypropyl)-dimethyl-[2-(2-methylbutanoyloxy)ethyl]azanium?
The canonical SMILES for (2-hydroxy-3-prop-2-enoyloxypropyl)-dimethyl-[2-(2-methylbutanoyloxy)ethyl]azanium is C=CC(=O)OCC(O)C[N+](C)(C)CCOC(=O)C(C)CC.
What is the InChIKey of (2-hydroxy-3-prop-2-enoyloxypropyl)-dimethyl-[2-(2-methylbutanoyloxy)ethyl]azanium?
The InChIKey is CUYLOFAPAOZHNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28NO5/c1-6-12(3)15(19)20-9-8-16(4,5)10-13(17)11-21-14(18)7-2/h7,12-13,17H,2,6,8-11H2,1,3-5H3/q+1.
What are the key properties of (2-hydroxy-3-prop-2-enoyloxypropyl)-dimethyl-[2-(2-methylbutanoyloxy)ethyl]azanium?
(2-hydroxy-3-prop-2-enoyloxypropyl)-dimethyl-[2-(2-methylbutanoyloxy)ethyl]azanium has a molecular weight of 302.39 g/mol, XLogP of 0.74, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-hydroxy-3-prop-2-enoyloxypropyl)-dimethyl-[2-(2-methylbutanoyloxy)ethyl]azanium is sourced from PubChem (CID 162495521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).