2-[dimethyl(3-prop-2-enoyloxypropyl)azaniumyl]acetate

C10H17NO4 — CID 135274056

IUPAC2-[dimethyl(3-prop-2-enoyloxypropyl)azaniumyl]acetate
SMILESC=CC(=O)OCCC[N+](C)(C)CC(=O)[O-]
InChIInChI=1S/C10H17NO4/c1-4-10(14)15-7-5-6-11(2,3)8-9(12)13/h4H,1,5-8H2,2-3H3
InChIKeyGIDNVFFNYUHCJA-UHFFFAOYSA-N
MW215.25 g/mol
LogP-1.07
Rot. Bonds7

About 2-[dimethyl(3-prop-2-enoyloxypropyl)azaniumyl]acetate

2-[dimethyl(3-prop-2-enoyloxypropyl)azaniumyl]acetate (PubChem CID 135274056) has the molecular formula C10H17NO4 and a molecular weight of 215.25 g/mol. Its IUPAC name is 2-[dimethyl(3-prop-2-enoyloxypropyl)azaniumyl]acetate.

Molecular Properties

Compound Name2-[dimethyl(3-prop-2-enoyloxypropyl)azaniumyl]acetate
PubChem CID135274056
Molecular FormulaC10H17NO4
Molecular Weight215.25 g/mol
Exact Mass215.12
IUPAC Name2-[dimethyl(3-prop-2-enoyloxypropyl)azaniumyl]acetate
SMILESC=CC(=O)OCCC[N+](C)(C)CC(=O)[O-]
InChIInChI=1S/C10H17NO4/c1-4-10(14)15-7-5-6-11(2,3)8-9(12)13/h4H,1,5-8H2,2-3H3
InChIKeyGIDNVFFNYUHCJA-UHFFFAOYSA-N
XLogP-1.07
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.25
LogP ≤ 5-1.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[dimethyl(3-prop-2-enoyloxypropyl)azaniumyl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

carboxymethyl-dimethyl-(3-prop-2-enoyloxypropyl)azanium
CID 135274057
9-carboxynonyl-dimethyl-(3-prop-2-enoyloxypropyl)azanium
CID 118143748
dimethyl-[3-(2-oxobutanoyloxy)propyl]-(2-prop-2-enoyloxyethyl)azanium
CID 57154510
3-carboxypropyl-dimethyl-(9-prop-2-enoyloxynonyl)azanium
CID 118143336
dodecyl-dimethyl-(4-prop-2-enoyloxybutyl)azanium
CID 139894448
dimethyl-(3-prop-2-enoyloxypropyl)-(7-sulfoheptyl)azanium
CID 118143331
trimethyl(8-prop-2-enoyloxyoctyl)azanium
CID 10060306
3-[dimethyl(3-prop-2-enoyloxypropyl)azaniumyl]-2-hydroxypropane-1-sulfonate
CID 156509263
3-[dimethyl(6-prop-2-enoyloxyhexyl)azaniumyl]propane-1-sulfonate
CID 118143563
triethyl(3-prop-2-enoyloxypropyl)azanium iodide
CID 141332057
diethyl-methyl-(4-prop-2-enoyloxybutyl)azanium
CID 54323618
decyl-dimethyl-(2-prop-2-enoyloxyethyl)azanium
CID 45270101

Frequently Asked Questions

What is the IUPAC name of 2-[dimethyl(3-prop-2-enoyloxypropyl)azaniumyl]acetate?
The IUPAC name of 2-[dimethyl(3-prop-2-enoyloxypropyl)azaniumyl]acetate (CID 135274056) is 2-[dimethyl(3-prop-2-enoyloxypropyl)azaniumyl]acetate.
What is the SMILES notation for 2-[dimethyl(3-prop-2-enoyloxypropyl)azaniumyl]acetate?
The canonical SMILES for 2-[dimethyl(3-prop-2-enoyloxypropyl)azaniumyl]acetate is C=CC(=O)OCCC[N+](C)(C)CC(=O)[O-].
What is the InChIKey of 2-[dimethyl(3-prop-2-enoyloxypropyl)azaniumyl]acetate?
The InChIKey is GIDNVFFNYUHCJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO4/c1-4-10(14)15-7-5-6-11(2,3)8-9(12)13/h4H,1,5-8H2,2-3H3.
What are the key properties of 2-[dimethyl(3-prop-2-enoyloxypropyl)azaniumyl]acetate?
2-[dimethyl(3-prop-2-enoyloxypropyl)azaniumyl]acetate has a molecular weight of 215.25 g/mol, XLogP of -1.07, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[dimethyl(3-prop-2-enoyloxypropyl)azaniumyl]acetate is sourced from PubChem (CID 135274056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).