[2-(3-butoxy-4-hydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyethyl]-trimethylazanium

C13H24NO5+ — CID 19736018

IUPAC[2-(3-butoxy-4-hydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyethyl]-trimethylazanium
SMILESCCCCOC1=C(O)C(=O)OC1C(O)C[N+](C)(C)C
InChIInChI=1S/C13H23NO5/c1-5-6-7-18-12-10(16)13(17)19-11(12)9(15)8-14(2,3)4/h9,11,15H,5-8H2,1-4H3/p+1
InChIKeyLXEJPWNYFIVWIQ-UHFFFAOYSA-O
MW274.34 g/mol
LogP0.57
Rot. Bonds7

About [2-(3-butoxy-4-hydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyethyl]-trimethylazanium

[2-(3-butoxy-4-hydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyethyl]-trimethylazanium (PubChem CID 19736018) has the molecular formula C13H24NO5+ and a molecular weight of 274.34 g/mol. Its IUPAC name is [2-(3-butoxy-4-hydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyethyl]-trimethylazanium.

Molecular Properties

Compound Name[2-(3-butoxy-4-hydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyethyl]-trimethylazanium
PubChem CID19736018
Molecular FormulaC13H24NO5+
Molecular Weight274.34 g/mol
Exact Mass274.16
IUPAC Name[2-(3-butoxy-4-hydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyethyl]-trimethylazanium
SMILESCCCCOC1=C(O)C(=O)OC1C(O)C[N+](C)(C)C
InChIInChI=1S/C13H23NO5/c1-5-6-7-18-12-10(16)13(17)19-11(12)9(15)8-14(2,3)4/h9,11,15H,5-8H2,1-4H3/p+1
InChIKeyLXEJPWNYFIVWIQ-UHFFFAOYSA-O
XLogP0.57
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.34
LogP ≤ 50.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [2-(3-butoxy-4-hydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyethyl]-trimethylazanium 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

CID 122173941
CID 122173941
CID 44329915
CID 44329915
CID 54702823
CID 54702823
CID 138398325
CID 138398325
CID 163190340
CID 163190340
CID 54693466
CID 54693466
CID 170843947
CID 170843947
CID 54681543
CID 54681543
CID 137332226
CID 137332226
CID 54702824
CID 54702824
CID 54711262
CID 54711262
CID 54711679
CID 54711679

Frequently Asked Questions

What is the IUPAC name of [2-(3-butoxy-4-hydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyethyl]-trimethylazanium?
The IUPAC name of [2-(3-butoxy-4-hydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyethyl]-trimethylazanium (CID 19736018) is [2-(3-butoxy-4-hydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyethyl]-trimethylazanium.
What is the SMILES notation for [2-(3-butoxy-4-hydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyethyl]-trimethylazanium?
The canonical SMILES for [2-(3-butoxy-4-hydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyethyl]-trimethylazanium is CCCCOC1=C(O)C(=O)OC1C(O)C[N+](C)(C)C.
What is the InChIKey of [2-(3-butoxy-4-hydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyethyl]-trimethylazanium?
The InChIKey is LXEJPWNYFIVWIQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H23NO5/c1-5-6-7-18-12-10(16)13(17)19-11(12)9(15)8-14(2,3)4/h9,11,15H,5-8H2,1-4H3/p+1.
What are the key properties of [2-(3-butoxy-4-hydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyethyl]-trimethylazanium?
[2-(3-butoxy-4-hydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyethyl]-trimethylazanium has a molecular weight of 274.34 g/mol, XLogP of 0.57, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-butoxy-4-hydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyethyl]-trimethylazanium is sourced from PubChem (CID 19736018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).