sodium 2-(3-hydroxy-2-pentylcyclopentyl)acetate

C12H21NaO3 — CID 71506362

IUPACsodium 2-(3-hydroxy-2-pentylcyclopentyl)acetate
SMILESCCCCCC1C(O)CCC1CC(=O)[O-].[Na+]
InChIInChI=1S/C12H22O3.Na/c1-2-3-4-5-10-9(8-12(14)15)6-7-11(10)13;/h9-11,13H,2-8H2,1H3,(H,14,15);/q;+1/p-1
InChIKeyZLFWPFMOXAFSMT-UHFFFAOYSA-M
MW236.29 g/mol
LogP-1.90
Rot. Bonds6

About sodium 2-(3-hydroxy-2-pentylcyclopentyl)acetate

sodium 2-(3-hydroxy-2-pentylcyclopentyl)acetate (PubChem CID 71506362) has the molecular formula C12H21NaO3 and a molecular weight of 236.29 g/mol. Its IUPAC name is sodium 2-(3-hydroxy-2-pentylcyclopentyl)acetate.

Molecular Properties

Compound Namesodium 2-(3-hydroxy-2-pentylcyclopentyl)acetate
PubChem CID71506362
Molecular FormulaC12H21NaO3
Molecular Weight236.29 g/mol
Exact Mass236.14
IUPAC Namesodium 2-(3-hydroxy-2-pentylcyclopentyl)acetate
SMILESCCCCCC1C(O)CCC1CC(=O)[O-].[Na+]
InChIInChI=1S/C12H22O3.Na/c1-2-3-4-5-10-9(8-12(14)15)6-7-11(10)13;/h9-11,13H,2-8H2,1H3,(H,14,15);/q;+1/p-1
InChIKeyZLFWPFMOXAFSMT-UHFFFAOYSA-M
XLogP-1.90
TPSA60.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.29
LogP ≤ 5-1.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze sodium 2-(3-hydroxy-2-pentylcyclopentyl)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-(3-hydroxy-2-pentylcyclopentyl)acetate?
The IUPAC name of sodium 2-(3-hydroxy-2-pentylcyclopentyl)acetate (CID 71506362) is sodium 2-(3-hydroxy-2-pentylcyclopentyl)acetate.
What is the SMILES notation for sodium 2-(3-hydroxy-2-pentylcyclopentyl)acetate?
The canonical SMILES for sodium 2-(3-hydroxy-2-pentylcyclopentyl)acetate is CCCCCC1C(O)CCC1CC(=O)[O-].[Na+].
What is the InChIKey of sodium 2-(3-hydroxy-2-pentylcyclopentyl)acetate?
The InChIKey is ZLFWPFMOXAFSMT-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H22O3.Na/c1-2-3-4-5-10-9(8-12(14)15)6-7-11(10)13;/h9-11,13H,2-8H2,1H3,(H,14,15);/q;+1/p-1.
What are the key properties of sodium 2-(3-hydroxy-2-pentylcyclopentyl)acetate?
sodium 2-(3-hydroxy-2-pentylcyclopentyl)acetate has a molecular weight of 236.29 g/mol, XLogP of -1.90, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-(3-hydroxy-2-pentylcyclopentyl)acetate is sourced from PubChem (CID 71506362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).