[2-(1-carboxy-2,5-dioxocyclopentyl)-2-hydroxybutyl]-trimethylazanium

C13H22NO5+ — CID 91105268

IUPAC[2-(1-carboxy-2,5-dioxocyclopentyl)-2-hydroxybutyl]-trimethylazanium
SMILESCCC(O)(C[N+](C)(C)C)C1(C(=O)O)C(=O)CCC1=O
InChIInChI=1S/C13H21NO5/c1-5-12(19,8-14(2,3)4)13(11(17)18)9(15)6-7-10(13)16/h19H,5-8H2,1-4H3/p+1
InChIKeyZLNGVPXYLAHLPZ-UHFFFAOYSA-O
MW272.32 g/mol
LogP-0.16
Rot. Bonds5

About [2-(1-carboxy-2,5-dioxocyclopentyl)-2-hydroxybutyl]-trimethylazanium

[2-(1-carboxy-2,5-dioxocyclopentyl)-2-hydroxybutyl]-trimethylazanium (PubChem CID 91105268) has the molecular formula C13H22NO5+ and a molecular weight of 272.32 g/mol. Its IUPAC name is [2-(1-carboxy-2,5-dioxocyclopentyl)-2-hydroxybutyl]-trimethylazanium.

Molecular Properties

Compound Name[2-(1-carboxy-2,5-dioxocyclopentyl)-2-hydroxybutyl]-trimethylazanium
PubChem CID91105268
Molecular FormulaC13H22NO5+
Molecular Weight272.32 g/mol
Exact Mass272.15
IUPAC Name[2-(1-carboxy-2,5-dioxocyclopentyl)-2-hydroxybutyl]-trimethylazanium
SMILESCCC(O)(C[N+](C)(C)C)C1(C(=O)O)C(=O)CCC1=O
InChIInChI=1S/C13H21NO5/c1-5-12(19,8-14(2,3)4)13(11(17)18)9(15)6-7-10(13)16/h19H,5-8H2,1-4H3/p+1
InChIKeyZLNGVPXYLAHLPZ-UHFFFAOYSA-O
XLogP-0.16
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.32
LogP ≤ 5-0.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-(1-carboxy-2,5-dioxocyclopentyl)-2-hydroxybutyl]-trimethylazanium?
The IUPAC name of [2-(1-carboxy-2,5-dioxocyclopentyl)-2-hydroxybutyl]-trimethylazanium (CID 91105268) is [2-(1-carboxy-2,5-dioxocyclopentyl)-2-hydroxybutyl]-trimethylazanium.
What is the SMILES notation for [2-(1-carboxy-2,5-dioxocyclopentyl)-2-hydroxybutyl]-trimethylazanium?
The canonical SMILES for [2-(1-carboxy-2,5-dioxocyclopentyl)-2-hydroxybutyl]-trimethylazanium is CCC(O)(C[N+](C)(C)C)C1(C(=O)O)C(=O)CCC1=O.
What is the InChIKey of [2-(1-carboxy-2,5-dioxocyclopentyl)-2-hydroxybutyl]-trimethylazanium?
The InChIKey is ZLNGVPXYLAHLPZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H21NO5/c1-5-12(19,8-14(2,3)4)13(11(17)18)9(15)6-7-10(13)16/h19H,5-8H2,1-4H3/p+1.
What are the key properties of [2-(1-carboxy-2,5-dioxocyclopentyl)-2-hydroxybutyl]-trimethylazanium?
[2-(1-carboxy-2,5-dioxocyclopentyl)-2-hydroxybutyl]-trimethylazanium has a molecular weight of 272.32 g/mol, XLogP of -0.16, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-carboxy-2,5-dioxocyclopentyl)-2-hydroxybutyl]-trimethylazanium is sourced from PubChem (CID 91105268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).