sodium (Z)-(2-oxocyclohexylidene)methanolate

C7H9NaO2 — CID 54594049

IUPACsodium (Z)-(2-oxocyclohexylidene)methanolate
SMILESO=C1CCCC/C1=C/[O-].[Na+]
InChIInChI=1S/C7H10O2.Na/c8-5-6-3-1-2-4-7(6)9;/h5,8H,1-4H2;/q;+1/p-1/b6-5-;
InChIKeyKUDIADBKFNARIF-YSMBQZINSA-M
MW148.14 g/mol
LogP-2.62
Rot. Bonds

About sodium (Z)-(2-oxocyclohexylidene)methanolate

sodium (Z)-(2-oxocyclohexylidene)methanolate (PubChem CID 54594049) has the molecular formula C7H9NaO2 and a molecular weight of 148.14 g/mol. Its IUPAC name is sodium (Z)-(2-oxocyclohexylidene)methanolate.

Molecular Properties

Compound Namesodium (Z)-(2-oxocyclohexylidene)methanolate
PubChem CID54594049
Molecular FormulaC7H9NaO2
Molecular Weight148.14 g/mol
Exact Mass148.05
IUPAC Namesodium (Z)-(2-oxocyclohexylidene)methanolate
SMILESO=C1CCCC/C1=C/[O-].[Na+]
InChIInChI=1S/C7H10O2.Na/c8-5-6-3-1-2-4-7(6)9;/h5,8H,1-4H2;/q;+1/p-1/b6-5-;
InChIKeyKUDIADBKFNARIF-YSMBQZINSA-M
XLogP-2.62
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.14
LogP ≤ 5-2.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze sodium (Z)-(2-oxocyclohexylidene)methanolate 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 (Z)-(2-oxocyclohexylidene)methanolate?
The IUPAC name of sodium (Z)-(2-oxocyclohexylidene)methanolate (CID 54594049) is sodium (Z)-(2-oxocyclohexylidene)methanolate.
What is the SMILES notation for sodium (Z)-(2-oxocyclohexylidene)methanolate?
The canonical SMILES for sodium (Z)-(2-oxocyclohexylidene)methanolate is O=C1CCCC/C1=C/[O-].[Na+].
What is the InChIKey of sodium (Z)-(2-oxocyclohexylidene)methanolate?
The InChIKey is KUDIADBKFNARIF-YSMBQZINSA-M. The full InChI is InChI=1S/C7H10O2.Na/c8-5-6-3-1-2-4-7(6)9;/h5,8H,1-4H2;/q;+1/p-1/b6-5-;.
What are the key properties of sodium (Z)-(2-oxocyclohexylidene)methanolate?
sodium (Z)-(2-oxocyclohexylidene)methanolate has a molecular weight of 148.14 g/mol, XLogP of -2.62, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (Z)-(2-oxocyclohexylidene)methanolate is sourced from PubChem (CID 54594049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).