calcium;methane;phenylmethanone

C15H14CaO2 — CID 88599134

IUPACcalcium;methane;phenylmethanone
SMILESC.O=[C-]c1ccccc1.O=[C-]c1ccccc1.[Ca+2]
InChIInChI=1S/2C7H5O.CH4.Ca/c2*8-6-7-4-2-1-3-5-7;;/h2*1-5H;1H4;/q2*-1;;+2
InChIKeyGSXGXQRCZXSZPY-UHFFFAOYSA-N
MW266.35 g/mol
LogP2.54
Rot. Bonds2

About calcium;methane;phenylmethanone

calcium;methane;phenylmethanone (PubChem CID 88599134) has the molecular formula C15H14CaO2 and a molecular weight of 266.35 g/mol. Its IUPAC name is calcium;methane;phenylmethanone.

Molecular Properties

Compound Namecalcium;methane;phenylmethanone
PubChem CID88599134
Molecular FormulaC15H14CaO2
Molecular Weight266.35 g/mol
Exact Mass266.06
IUPAC Namecalcium;methane;phenylmethanone
SMILESC.O=[C-]c1ccccc1.O=[C-]c1ccccc1.[Ca+2]
InChIInChI=1S/2C7H5O.CH4.Ca/c2*8-6-7-4-2-1-3-5-7;;/h2*1-5H;1H4;/q2*-1;;+2
InChIKeyGSXGXQRCZXSZPY-UHFFFAOYSA-N
XLogP2.54
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.35
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of calcium;methane;phenylmethanone?
The IUPAC name of calcium;methane;phenylmethanone (CID 88599134) is calcium;methane;phenylmethanone.
What is the SMILES notation for calcium;methane;phenylmethanone?
The canonical SMILES for calcium;methane;phenylmethanone is C.O=[C-]c1ccccc1.O=[C-]c1ccccc1.[Ca+2].
What is the InChIKey of calcium;methane;phenylmethanone?
The InChIKey is GSXGXQRCZXSZPY-UHFFFAOYSA-N. The full InChI is InChI=1S/2C7H5O.CH4.Ca/c2*8-6-7-4-2-1-3-5-7;;/h2*1-5H;1H4;/q2*-1;;+2.
What are the key properties of calcium;methane;phenylmethanone?
calcium;methane;phenylmethanone has a molecular weight of 266.35 g/mol, XLogP of 2.54, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;methane;phenylmethanone is sourced from PubChem (CID 88599134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).