CID 163498360

C3H6CaO — CID 163498360

IUPAC—
SMILESCC1CO1.[Ca]
InChIInChI=1S/C3H6O.Ca/c1-3-2-4-3;/h3H,2H2,1H3;
InChIKeyCSPNLTWGGLEKKC-UHFFFAOYSA-N
MW98.16 g/mol
LogP0.02
Rot. Bonds

About CID 163498360

CID 163498360 (PubChem CID 163498360) has the molecular formula C3H6CaO and a molecular weight of 98.16 g/mol.

Molecular Properties

Compound NameCID 163498360
PubChem CID163498360
Molecular FormulaC3H6CaO
Molecular Weight98.16 g/mol
Exact Mass98.00
IUPAC Name—
SMILESCC1CO1.[Ca]
InChIInChI=1S/C3H6O.Ca/c1-3-2-4-3;/h3H,2H2,1H3;
InChIKeyCSPNLTWGGLEKKC-UHFFFAOYSA-N
XLogP0.02
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms5
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50098.16
LogP ≤ 50.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 163498360?
The IUPAC name of CID 163498360 (CID 163498360) is not available.
What is the SMILES notation for CID 163498360?
The canonical SMILES for CID 163498360 is CC1CO1.[Ca].
What is the InChIKey of CID 163498360?
The InChIKey is CSPNLTWGGLEKKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H6O.Ca/c1-3-2-4-3;/h3H,2H2,1H3;.
What are the key properties of CID 163498360?
CID 163498360 has a molecular weight of 98.16 g/mol, XLogP of 0.02, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163498360 is sourced from PubChem (CID 163498360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).