carboxy-ethyl-hydroxy-[2-(2-methylprop-2-enoyloxy)ethyl]azanium

C9H16NO5+ — CID 54307491

IUPACcarboxy-ethyl-hydroxy-[2-(2-methylprop-2-enoyloxy)ethyl]azanium
SMILESC=C(C)C(=O)OCC[N+](O)(CC)C(=O)O
InChIInChI=1S/C9H15NO5/c1-4-10(14,9(12)13)5-6-15-8(11)7(2)3/h14H,2,4-6H2,1,3H3/p+1
InChIKeyCDJDCDIHDBEGQG-UHFFFAOYSA-O
MW218.23 g/mol
LogP1.01
Rot. Bonds5

About carboxy-ethyl-hydroxy-[2-(2-methylprop-2-enoyloxy)ethyl]azanium

carboxy-ethyl-hydroxy-[2-(2-methylprop-2-enoyloxy)ethyl]azanium (PubChem CID 54307491) has the molecular formula C9H16NO5+ and a molecular weight of 218.23 g/mol. Its IUPAC name is carboxy-ethyl-hydroxy-[2-(2-methylprop-2-enoyloxy)ethyl]azanium.

Molecular Properties

Compound Namecarboxy-ethyl-hydroxy-[2-(2-methylprop-2-enoyloxy)ethyl]azanium
PubChem CID54307491
Molecular FormulaC9H16NO5+
Molecular Weight218.23 g/mol
Exact Mass218.10
IUPAC Namecarboxy-ethyl-hydroxy-[2-(2-methylprop-2-enoyloxy)ethyl]azanium
SMILESC=C(C)C(=O)OCC[N+](O)(CC)C(=O)O
InChIInChI=1S/C9H15NO5/c1-4-10(14,9(12)13)5-6-15-8(11)7(2)3/h14H,2,4-6H2,1,3H3/p+1
InChIKeyCDJDCDIHDBEGQG-UHFFFAOYSA-O
XLogP1.01
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.23
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

chloroethane;trimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium
CID 19391993
2-(2-methylprop-2-enoyloxy)ethyl 2-methylidenebutanoate
CID 87287527
diethyl-methyl-[3-(2-methylprop-2-enoyloxy)propyl]azanium
CID 87837598
butyl-ethyl-methyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium
CID 172780069
ethene;2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate
CID 173009937
2-methylprop-2-enamide;trimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium;chloride
CID 6455489
dodecyl-[2-(2-methylprop-2-enoyloxy)ethyl]-dioctylazanium
CID 172690680
butyl 2-methylprop-2-enoate;trimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium;chloride
CID 87942393
azane;propyl 2-methylprop-2-enoate
CID 172812841
ethane;bis(ethyl-dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium);toluene
CID 54340892
diethyl-hexadecyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium bromide
CID 139884591
(3-chloro-2-hydroxypropyl)-diethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium
CID 3022464

Frequently Asked Questions

What is the IUPAC name of carboxy-ethyl-hydroxy-[2-(2-methylprop-2-enoyloxy)ethyl]azanium?
The IUPAC name of carboxy-ethyl-hydroxy-[2-(2-methylprop-2-enoyloxy)ethyl]azanium (CID 54307491) is carboxy-ethyl-hydroxy-[2-(2-methylprop-2-enoyloxy)ethyl]azanium.
What is the SMILES notation for carboxy-ethyl-hydroxy-[2-(2-methylprop-2-enoyloxy)ethyl]azanium?
The canonical SMILES for carboxy-ethyl-hydroxy-[2-(2-methylprop-2-enoyloxy)ethyl]azanium is C=C(C)C(=O)OCC[N+](O)(CC)C(=O)O.
What is the InChIKey of carboxy-ethyl-hydroxy-[2-(2-methylprop-2-enoyloxy)ethyl]azanium?
The InChIKey is CDJDCDIHDBEGQG-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H15NO5/c1-4-10(14,9(12)13)5-6-15-8(11)7(2)3/h14H,2,4-6H2,1,3H3/p+1.
What are the key properties of carboxy-ethyl-hydroxy-[2-(2-methylprop-2-enoyloxy)ethyl]azanium?
carboxy-ethyl-hydroxy-[2-(2-methylprop-2-enoyloxy)ethyl]azanium has a molecular weight of 218.23 g/mol, XLogP of 1.01, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for carboxy-ethyl-hydroxy-[2-(2-methylprop-2-enoyloxy)ethyl]azanium is sourced from PubChem (CID 54307491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).