[3-carboxy-2-(2-methylpropanoyloxy)propyl]-trimethylazanium

C11H22NO4+ — CID 10177003

IUPAC[3-carboxy-2-(2-methylpropanoyloxy)propyl]-trimethylazanium
SMILESCC(C)C(=O)OC(CC(=O)O)C[N+](C)(C)C
InChIInChI=1S/C11H21NO4/c1-8(2)11(15)16-9(6-10(13)14)7-12(3,4)5/h8-9H,6-7H2,1-5H3/p+1
InChIKeyLRCNOZRCYBNMEP-UHFFFAOYSA-O
MW232.30 g/mol
LogP0.74
Rot. Bonds6

About [3-carboxy-2-(2-methylpropanoyloxy)propyl]-trimethylazanium

[3-carboxy-2-(2-methylpropanoyloxy)propyl]-trimethylazanium (PubChem CID 10177003) has the molecular formula C11H22NO4+ and a molecular weight of 232.30 g/mol. Its IUPAC name is [3-carboxy-2-(2-methylpropanoyloxy)propyl]-trimethylazanium.

Molecular Properties

Compound Name[3-carboxy-2-(2-methylpropanoyloxy)propyl]-trimethylazanium
PubChem CID10177003
Molecular FormulaC11H22NO4+
Molecular Weight232.30 g/mol
Exact Mass232.15
IUPAC Name[3-carboxy-2-(2-methylpropanoyloxy)propyl]-trimethylazanium
SMILESCC(C)C(=O)OC(CC(=O)O)C[N+](C)(C)C
InChIInChI=1S/C11H21NO4/c1-8(2)11(15)16-9(6-10(13)14)7-12(3,4)5/h8-9H,6-7H2,1-5H3/p+1
InChIKeyLRCNOZRCYBNMEP-UHFFFAOYSA-O
XLogP0.74
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.30
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-carboxy-2-(2-methylpropanoyloxy)propyl]-trimethylazanium?
The IUPAC name of [3-carboxy-2-(2-methylpropanoyloxy)propyl]-trimethylazanium (CID 10177003) is [3-carboxy-2-(2-methylpropanoyloxy)propyl]-trimethylazanium.
What is the SMILES notation for [3-carboxy-2-(2-methylpropanoyloxy)propyl]-trimethylazanium?
The canonical SMILES for [3-carboxy-2-(2-methylpropanoyloxy)propyl]-trimethylazanium is CC(C)C(=O)OC(CC(=O)O)C[N+](C)(C)C.
What is the InChIKey of [3-carboxy-2-(2-methylpropanoyloxy)propyl]-trimethylazanium?
The InChIKey is LRCNOZRCYBNMEP-UHFFFAOYSA-O. The full InChI is InChI=1S/C11H21NO4/c1-8(2)11(15)16-9(6-10(13)14)7-12(3,4)5/h8-9H,6-7H2,1-5H3/p+1.
What are the key properties of [3-carboxy-2-(2-methylpropanoyloxy)propyl]-trimethylazanium?
[3-carboxy-2-(2-methylpropanoyloxy)propyl]-trimethylazanium has a molecular weight of 232.30 g/mol, XLogP of 0.74, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-carboxy-2-(2-methylpropanoyloxy)propyl]-trimethylazanium is sourced from PubChem (CID 10177003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).