sodium 2-[(1R,2S)-2-(hydroxymethyl)cyclopent-3-en-1-yl]acetate

C8H11NaO3 — CID 23669706

IUPACsodium 2-[(1R,2S)-2-(hydroxymethyl)cyclopent-3-en-1-yl]acetate
SMILESO=C([O-])C[C@H]1CC=C[C@H]1CO.[Na+]
InChIInChI=1S/C8H12O3.Na/c9-5-7-3-1-2-6(7)4-8(10)11;/h1,3,6-7,9H,2,4-5H2,(H,10,11);/q;+1/p-1/t6-,7+;/m1./s1
InChIKeyPWOGMKGIYDVPKO-HHQFNNIRSA-M
MW178.16 g/mol
LogP-3.68
Rot. Bonds3

About sodium 2-[(1R,2S)-2-(hydroxymethyl)cyclopent-3-en-1-yl]acetate

sodium 2-[(1R,2S)-2-(hydroxymethyl)cyclopent-3-en-1-yl]acetate (PubChem CID 23669706) has the molecular formula C8H11NaO3 and a molecular weight of 178.16 g/mol. Its IUPAC name is sodium 2-[(1R,2S)-2-(hydroxymethyl)cyclopent-3-en-1-yl]acetate.

Molecular Properties

Compound Namesodium 2-[(1R,2S)-2-(hydroxymethyl)cyclopent-3-en-1-yl]acetate
PubChem CID23669706
Molecular FormulaC8H11NaO3
Molecular Weight178.16 g/mol
Exact Mass178.06
IUPAC Namesodium 2-[(1R,2S)-2-(hydroxymethyl)cyclopent-3-en-1-yl]acetate
SMILESO=C([O-])C[C@H]1CC=C[C@H]1CO.[Na+]
InChIInChI=1S/C8H12O3.Na/c9-5-7-3-1-2-6(7)4-8(10)11;/h1,3,6-7,9H,2,4-5H2,(H,10,11);/q;+1/p-1/t6-,7+;/m1./s1
InChIKeyPWOGMKGIYDVPKO-HHQFNNIRSA-M
XLogP-3.68
TPSA60.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.16
LogP ≤ 5-3.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze sodium 2-[(1R,2S)-2-(hydroxymethyl)cyclopent-3-en-1-yl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of sodium 2-[(1R,2S)-2-(hydroxymethyl)cyclopent-3-en-1-yl]acetate?
The IUPAC name of sodium 2-[(1R,2S)-2-(hydroxymethyl)cyclopent-3-en-1-yl]acetate (CID 23669706) is sodium 2-[(1R,2S)-2-(hydroxymethyl)cyclopent-3-en-1-yl]acetate.
What is the SMILES notation for sodium 2-[(1R,2S)-2-(hydroxymethyl)cyclopent-3-en-1-yl]acetate?
The canonical SMILES for sodium 2-[(1R,2S)-2-(hydroxymethyl)cyclopent-3-en-1-yl]acetate is O=C([O-])C[C@H]1CC=C[C@H]1CO.[Na+].
What is the InChIKey of sodium 2-[(1R,2S)-2-(hydroxymethyl)cyclopent-3-en-1-yl]acetate?
The InChIKey is PWOGMKGIYDVPKO-HHQFNNIRSA-M. The full InChI is InChI=1S/C8H12O3.Na/c9-5-7-3-1-2-6(7)4-8(10)11;/h1,3,6-7,9H,2,4-5H2,(H,10,11);/q;+1/p-1/t6-,7+;/m1./s1.
What are the key properties of sodium 2-[(1R,2S)-2-(hydroxymethyl)cyclopent-3-en-1-yl]acetate?
sodium 2-[(1R,2S)-2-(hydroxymethyl)cyclopent-3-en-1-yl]acetate has a molecular weight of 178.16 g/mol, XLogP of -3.68, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-[(1R,2S)-2-(hydroxymethyl)cyclopent-3-en-1-yl]acetate is sourced from PubChem (CID 23669706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).