CID 159294157

C6H8NaO2 — CID 159294157

IUPAC—
SMILESC=CC(=O)OC1CC1.[Na]
InChIInChI=1S/C6H8O2.Na/c1-2-6(7)8-5-3-4-5;/h2,5H,1,3-4H2;
InChIKeyLAMROYDRPSOZKE-UHFFFAOYSA-N
MW135.12 g/mol
LogP0.50
Rot. Bonds2

About CID 159294157

CID 159294157 (PubChem CID 159294157) has the molecular formula C6H8NaO2 and a molecular weight of 135.12 g/mol.

Molecular Properties

Compound NameCID 159294157
PubChem CID159294157
Molecular FormulaC6H8NaO2
Molecular Weight135.12 g/mol
Exact Mass135.04
IUPAC Name—
SMILESC=CC(=O)OC1CC1.[Na]
InChIInChI=1S/C6H8O2.Na/c1-2-6(7)8-5-3-4-5;/h2,5H,1,3-4H2;
InChIKeyLAMROYDRPSOZKE-UHFFFAOYSA-N
XLogP0.50
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500135.12
LogP ≤ 50.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 159294157?
The IUPAC name of CID 159294157 (CID 159294157) is not available.
What is the SMILES notation for CID 159294157?
The canonical SMILES for CID 159294157 is C=CC(=O)OC1CC1.[Na].
What is the InChIKey of CID 159294157?
The InChIKey is LAMROYDRPSOZKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O2.Na/c1-2-6(7)8-5-3-4-5;/h2,5H,1,3-4H2;.
What are the key properties of CID 159294157?
CID 159294157 has a molecular weight of 135.12 g/mol, XLogP of 0.50, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159294157 is sourced from PubChem (CID 159294157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).