dimethyl-[3-(2-oxobutanoyloxy)propyl]-(2-prop-2-enoyloxyethyl)azanium

C14H24NO5+ — CID 57154510

IUPACdimethyl-[3-(2-oxobutanoyloxy)propyl]-(2-prop-2-enoyloxyethyl)azanium
SMILESC=CC(=O)OCC[N+](C)(C)CCCOC(=O)C(=O)CC
InChIInChI=1S/C14H24NO5/c1-5-12(16)14(18)20-10-7-8-15(3,4)9-11-19-13(17)6-2/h6H,2,5,7-11H2,1,3-4H3/q+1
InChIKeySDEHKVFARDGRGQ-UHFFFAOYSA-N
MW286.35 g/mol
LogP0.70
Rot. Bonds10

About dimethyl-[3-(2-oxobutanoyloxy)propyl]-(2-prop-2-enoyloxyethyl)azanium

dimethyl-[3-(2-oxobutanoyloxy)propyl]-(2-prop-2-enoyloxyethyl)azanium (PubChem CID 57154510) has the molecular formula C14H24NO5+ and a molecular weight of 286.35 g/mol. Its IUPAC name is dimethyl-[3-(2-oxobutanoyloxy)propyl]-(2-prop-2-enoyloxyethyl)azanium.

Molecular Properties

Compound Namedimethyl-[3-(2-oxobutanoyloxy)propyl]-(2-prop-2-enoyloxyethyl)azanium
PubChem CID57154510
Molecular FormulaC14H24NO5+
Molecular Weight286.35 g/mol
Exact Mass286.16
IUPAC Namedimethyl-[3-(2-oxobutanoyloxy)propyl]-(2-prop-2-enoyloxyethyl)azanium
SMILESC=CC(=O)OCC[N+](C)(C)CCCOC(=O)C(=O)CC
InChIInChI=1S/C14H24NO5/c1-5-12(16)14(18)20-10-7-8-15(3,4)9-11-19-13(17)6-2/h6H,2,5,7-11H2,1,3-4H3/q+1
InChIKeySDEHKVFARDGRGQ-UHFFFAOYSA-N
XLogP0.70
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.35
LogP ≤ 50.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

decyl-dimethyl-(2-prop-2-enoyloxyethyl)azanium
CID 45270101
9-carboxynonyl-dimethyl-(3-prop-2-enoyloxypropyl)azanium
CID 118143748
3-carboxypropyl-dimethyl-(9-prop-2-enoyloxynonyl)azanium
CID 118143336
2-[dimethyl(3-prop-2-enoyloxypropyl)azaniumyl]acetate
CID 135274056
dodecyl-dimethyl-(4-prop-2-enoyloxybutyl)azanium
CID 139894448
ethyl-dimethyl-(2-prop-2-enoyloxyethyl)azanium iodide
CID 86070106
carboxymethyl-dimethyl-(3-prop-2-enoyloxypropyl)azanium
CID 135274057
dimethyl-(3-prop-2-enoyloxypropyl)-(7-sulfoheptyl)azanium
CID 118143331
2-[dimethyl(2-prop-2-enoyloxyethyl)azaniumyl]ethyl-hydroxyphosphinate
CID 172841486
3-[dimethyl(6-prop-2-enoyloxyhexyl)azaniumyl]propane-1-sulfonate
CID 118143563
12-prop-2-enoyloxydodecyl 2-methylidenebutanoate
CID 129103082
diethyl-methyl-(4-prop-2-enoyloxybutyl)azanium
CID 54323618

Frequently Asked Questions

What is the IUPAC name of dimethyl-[3-(2-oxobutanoyloxy)propyl]-(2-prop-2-enoyloxyethyl)azanium?
The IUPAC name of dimethyl-[3-(2-oxobutanoyloxy)propyl]-(2-prop-2-enoyloxyethyl)azanium (CID 57154510) is dimethyl-[3-(2-oxobutanoyloxy)propyl]-(2-prop-2-enoyloxyethyl)azanium.
What is the SMILES notation for dimethyl-[3-(2-oxobutanoyloxy)propyl]-(2-prop-2-enoyloxyethyl)azanium?
The canonical SMILES for dimethyl-[3-(2-oxobutanoyloxy)propyl]-(2-prop-2-enoyloxyethyl)azanium is C=CC(=O)OCC[N+](C)(C)CCCOC(=O)C(=O)CC.
What is the InChIKey of dimethyl-[3-(2-oxobutanoyloxy)propyl]-(2-prop-2-enoyloxyethyl)azanium?
The InChIKey is SDEHKVFARDGRGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24NO5/c1-5-12(16)14(18)20-10-7-8-15(3,4)9-11-19-13(17)6-2/h6H,2,5,7-11H2,1,3-4H3/q+1.
What are the key properties of dimethyl-[3-(2-oxobutanoyloxy)propyl]-(2-prop-2-enoyloxyethyl)azanium?
dimethyl-[3-(2-oxobutanoyloxy)propyl]-(2-prop-2-enoyloxyethyl)azanium has a molecular weight of 286.35 g/mol, XLogP of 0.70, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-[3-(2-oxobutanoyloxy)propyl]-(2-prop-2-enoyloxyethyl)azanium is sourced from PubChem (CID 57154510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).