calcium;cyclohexanone;diacetate

C10H16CaO5 — CID 175148585

IUPACcalcium;cyclohexanone;diacetate
SMILESCC(=O)[O-].CC(=O)[O-].O=C1CCCCC1.[Ca+2]
InChIInChI=1S/C6H10O.2C2H4O2.Ca/c7-6-4-2-1-3-5-6;2*1-2(3)4;/h1-5H2;2*1H3,(H,3,4);/q;;;+2/p-2
InChIKeyWVVHLQARUOXBJC-UHFFFAOYSA-L
MW256.31 g/mol
LogP-1.35
Rot. Bonds

About calcium;cyclohexanone;diacetate

calcium;cyclohexanone;diacetate (PubChem CID 175148585) has the molecular formula C10H16CaO5 and a molecular weight of 256.31 g/mol. Its IUPAC name is calcium;cyclohexanone;diacetate.

Molecular Properties

Compound Namecalcium;cyclohexanone;diacetate
PubChem CID175148585
Molecular FormulaC10H16CaO5
Molecular Weight256.31 g/mol
Exact Mass256.06
IUPAC Namecalcium;cyclohexanone;diacetate
SMILESCC(=O)[O-].CC(=O)[O-].O=C1CCCCC1.[Ca+2]
InChIInChI=1S/C6H10O.2C2H4O2.Ca/c7-6-4-2-1-3-5-6;2*1-2(3)4;/h1-5H2;2*1H3,(H,3,4);/q;;;+2/p-2
InChIKeyWVVHLQARUOXBJC-UHFFFAOYSA-L
XLogP-1.35
TPSA97.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.31
LogP ≤ 5-1.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze calcium;cyclohexanone;diacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of calcium;cyclohexanone;diacetate?
The IUPAC name of calcium;cyclohexanone;diacetate (CID 175148585) is calcium;cyclohexanone;diacetate.
What is the SMILES notation for calcium;cyclohexanone;diacetate?
The canonical SMILES for calcium;cyclohexanone;diacetate is CC(=O)[O-].CC(=O)[O-].O=C1CCCCC1.[Ca+2].
What is the InChIKey of calcium;cyclohexanone;diacetate?
The InChIKey is WVVHLQARUOXBJC-UHFFFAOYSA-L. The full InChI is InChI=1S/C6H10O.2C2H4O2.Ca/c7-6-4-2-1-3-5-6;2*1-2(3)4;/h1-5H2;2*1H3,(H,3,4);/q;;;+2/p-2.
What are the key properties of calcium;cyclohexanone;diacetate?
calcium;cyclohexanone;diacetate has a molecular weight of 256.31 g/mol, XLogP of -1.35, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;cyclohexanone;diacetate is sourced from PubChem (CID 175148585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).