CID 175916855

C4H6NaO2 — CID 175916855

IUPAC—
SMILESCC#CC(O)O.[Na]
InChIInChI=1S/C4H6O2.Na/c1-2-3-4(5)6;/h4-6H,1H3;
InChIKeyIBZLYZSWXWSBQP-UHFFFAOYSA-N
MW109.08 g/mol
LogP-1.06
Rot. Bonds

About CID 175916855

CID 175916855 (PubChem CID 175916855) has the molecular formula C4H6NaO2 and a molecular weight of 109.08 g/mol.

Molecular Properties

Compound NameCID 175916855
PubChem CID175916855
Molecular FormulaC4H6NaO2
Molecular Weight109.08 g/mol
Exact Mass109.03
IUPAC Name—
SMILESCC#CC(O)O.[Na]
InChIInChI=1S/C4H6O2.Na/c1-2-3-4(5)6;/h4-6H,1H3;
InChIKeyIBZLYZSWXWSBQP-UHFFFAOYSA-N
XLogP-1.06
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500109.08
LogP ≤ 5-1.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 175916855?
The IUPAC name of CID 175916855 (CID 175916855) is not available.
What is the SMILES notation for CID 175916855?
The canonical SMILES for CID 175916855 is CC#CC(O)O.[Na].
What is the InChIKey of CID 175916855?
The InChIKey is IBZLYZSWXWSBQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6O2.Na/c1-2-3-4(5)6;/h4-6H,1H3;.
What are the key properties of CID 175916855?
CID 175916855 has a molecular weight of 109.08 g/mol, XLogP of -1.06, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 175916855 is sourced from PubChem (CID 175916855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).