CID 69418768

C6H8NaO4 — CID 69418768

IUPAC—
SMILESO=C(O)C1(C(=O)O)CCC1.[Na]
InChIInChI=1S/C6H8O4.Na/c7-4(8)6(5(9)10)2-1-3-6;/h1-3H2,(H,7,8)(H,9,10);
InChIKeyVHRGTNVJFBFTBS-UHFFFAOYSA-N
MW167.12 g/mol
LogP-0.05
Rot. Bonds2

About CID 69418768

CID 69418768 (PubChem CID 69418768) has the molecular formula C6H8NaO4 and a molecular weight of 167.12 g/mol.

Molecular Properties

Compound NameCID 69418768
PubChem CID69418768
Molecular FormulaC6H8NaO4
Molecular Weight167.12 g/mol
Exact Mass167.03
IUPAC Name—
SMILESO=C(O)C1(C(=O)O)CCC1.[Na]
InChIInChI=1S/C6H8O4.Na/c7-4(8)6(5(9)10)2-1-3-6;/h1-3H2,(H,7,8)(H,9,10);
InChIKeyVHRGTNVJFBFTBS-UHFFFAOYSA-N
XLogP-0.05
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.12
LogP ≤ 5-0.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 69418768?
The IUPAC name of CID 69418768 (CID 69418768) is not available.
What is the SMILES notation for CID 69418768?
The canonical SMILES for CID 69418768 is O=C(O)C1(C(=O)O)CCC1.[Na].
What is the InChIKey of CID 69418768?
The InChIKey is VHRGTNVJFBFTBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O4.Na/c7-4(8)6(5(9)10)2-1-3-6;/h1-3H2,(H,7,8)(H,9,10);.
What are the key properties of CID 69418768?
CID 69418768 has a molecular weight of 167.12 g/mol, XLogP of -0.05, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 69418768 is sourced from PubChem (CID 69418768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).