CID 172775345

C2H4CaO4 — CID 172775345

IUPAC—
SMILESO=C(O)C(O)O.[Ca]
InChIInChI=1S/C2H4O4.Ca/c3-1(4)2(5)6;/h1,3-4H,(H,5,6);
InChIKeyNNBHHDCHAHFMCN-UHFFFAOYSA-N
MW132.13 g/mol
LogP-2.00
Rot. Bonds1

About CID 172775345

CID 172775345 (PubChem CID 172775345) has the molecular formula C2H4CaO4 and a molecular weight of 132.13 g/mol.

Molecular Properties

Compound NameCID 172775345
PubChem CID172775345
Molecular FormulaC2H4CaO4
Molecular Weight132.13 g/mol
Exact Mass131.97
IUPAC Name—
SMILESO=C(O)C(O)O.[Ca]
InChIInChI=1S/C2H4O4.Ca/c3-1(4)2(5)6;/h1,3-4H,(H,5,6);
InChIKeyNNBHHDCHAHFMCN-UHFFFAOYSA-N
XLogP-2.00
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500132.13
LogP ≤ 5-2.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 172775345?
The IUPAC name of CID 172775345 (CID 172775345) is not available.
What is the SMILES notation for CID 172775345?
The canonical SMILES for CID 172775345 is O=C(O)C(O)O.[Ca].
What is the InChIKey of CID 172775345?
The InChIKey is NNBHHDCHAHFMCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H4O4.Ca/c3-1(4)2(5)6;/h1,3-4H,(H,5,6);.
What are the key properties of CID 172775345?
CID 172775345 has a molecular weight of 132.13 g/mol, XLogP of -2.00, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 172775345 is sourced from PubChem (CID 172775345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).