CID 67547605

C8H8NaO4 — CID 67547605

IUPAC—
SMILESCC(=O)C1C(=O)C=C(C)OC1=O.[Na]
InChIInChI=1S/C8H8O4.Na/c1-4-3-6(10)7(5(2)9)8(11)12-4;/h3,7H,1-2H3;
InChIKeyJZFCTAOPXMGNML-UHFFFAOYSA-N
MW191.14 g/mol
LogP-0.16
Rot. Bonds1

About CID 67547605

CID 67547605 (PubChem CID 67547605) has the molecular formula C8H8NaO4 and a molecular weight of 191.14 g/mol.

Molecular Properties

Compound NameCID 67547605
PubChem CID67547605
Molecular FormulaC8H8NaO4
Molecular Weight191.14 g/mol
Exact Mass191.03
IUPAC Name—
SMILESCC(=O)C1C(=O)C=C(C)OC1=O.[Na]
InChIInChI=1S/C8H8O4.Na/c1-4-3-6(10)7(5(2)9)8(11)12-4;/h3,7H,1-2H3;
InChIKeyJZFCTAOPXMGNML-UHFFFAOYSA-N
XLogP-0.16
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.14
LogP ≤ 5-0.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 67547605?
The IUPAC name of CID 67547605 (CID 67547605) is not available.
What is the SMILES notation for CID 67547605?
The canonical SMILES for CID 67547605 is CC(=O)C1C(=O)C=C(C)OC1=O.[Na].
What is the InChIKey of CID 67547605?
The InChIKey is JZFCTAOPXMGNML-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O4.Na/c1-4-3-6(10)7(5(2)9)8(11)12-4;/h3,7H,1-2H3;.
What are the key properties of CID 67547605?
CID 67547605 has a molecular weight of 191.14 g/mol, XLogP of -0.16, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 67547605 is sourced from PubChem (CID 67547605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).