[(2R)-3-carboxy-2-hexanoyloxypropyl]-trimethylazanium

C13H26NO4+ — CID 3246939

IUPAC[(2R)-3-carboxy-2-hexanoyloxypropyl]-trimethylazanium
SMILESCCCCCC(=O)O[C@H](CC(=O)O)C[N+](C)(C)C
InChIInChI=1S/C13H25NO4/c1-5-6-7-8-13(17)18-11(9-12(15)16)10-14(2,3)4/h11H,5-10H2,1-4H3/p+1/t11-/m1/s1
InChIKeyVVPRQWTYSNDTEA-LLVKDONJSA-O
MW260.35 g/mol
LogP1.66
Rot. Bonds9

About [(2R)-3-carboxy-2-hexanoyloxypropyl]-trimethylazanium

[(2R)-3-carboxy-2-hexanoyloxypropyl]-trimethylazanium (PubChem CID 3246939) has the molecular formula C13H26NO4+ and a molecular weight of 260.35 g/mol. Its IUPAC name is [(2R)-3-carboxy-2-hexanoyloxypropyl]-trimethylazanium.

Molecular Properties

Compound Name[(2R)-3-carboxy-2-hexanoyloxypropyl]-trimethylazanium
PubChem CID3246939
Molecular FormulaC13H26NO4+
Molecular Weight260.35 g/mol
Exact Mass260.19
IUPAC Name[(2R)-3-carboxy-2-hexanoyloxypropyl]-trimethylazanium
SMILESCCCCCC(=O)O[C@H](CC(=O)O)C[N+](C)(C)C
InChIInChI=1S/C13H25NO4/c1-5-6-7-8-13(17)18-11(9-12(15)16)10-14(2,3)4/h11H,5-10H2,1-4H3/p+1/t11-/m1/s1
InChIKeyVVPRQWTYSNDTEA-LLVKDONJSA-O
XLogP1.66
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.35
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R)-3-carboxy-2-hexanoyloxypropyl]-trimethylazanium?
The IUPAC name of [(2R)-3-carboxy-2-hexanoyloxypropyl]-trimethylazanium (CID 3246939) is [(2R)-3-carboxy-2-hexanoyloxypropyl]-trimethylazanium.
What is the SMILES notation for [(2R)-3-carboxy-2-hexanoyloxypropyl]-trimethylazanium?
The canonical SMILES for [(2R)-3-carboxy-2-hexanoyloxypropyl]-trimethylazanium is CCCCCC(=O)O[C@H](CC(=O)O)C[N+](C)(C)C.
What is the InChIKey of [(2R)-3-carboxy-2-hexanoyloxypropyl]-trimethylazanium?
The InChIKey is VVPRQWTYSNDTEA-LLVKDONJSA-O. The full InChI is InChI=1S/C13H25NO4/c1-5-6-7-8-13(17)18-11(9-12(15)16)10-14(2,3)4/h11H,5-10H2,1-4H3/p+1/t11-/m1/s1.
What are the key properties of [(2R)-3-carboxy-2-hexanoyloxypropyl]-trimethylazanium?
[(2R)-3-carboxy-2-hexanoyloxypropyl]-trimethylazanium has a molecular weight of 260.35 g/mol, XLogP of 1.66, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-3-carboxy-2-hexanoyloxypropyl]-trimethylazanium is sourced from PubChem (CID 3246939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).