calcium dibenzoate

C14H10CaO4 — CID 90470399

IUPACcalcium dibenzoate
SMILESO=C([O-])c1ccccc1.O=C([O-])c1ccccc1.[Ca+2]
InChIInChI=1S/2C7H6O2.Ca/c2*8-7(9)6-4-2-1-3-5-6;/h2*1-5H,(H,8,9);/q;;+2/p-2
InChIKeyNSQPPSOSXWOZNH-UHFFFAOYSA-L
MW282.31 g/mol
LogP-0.28
Rot. Bonds2

About calcium dibenzoate

calcium dibenzoate (PubChem CID 90470399) has the molecular formula C14H10CaO4 and a molecular weight of 282.31 g/mol. Its IUPAC name is calcium dibenzoate.

Molecular Properties

Compound Namecalcium dibenzoate
PubChem CID90470399
Molecular FormulaC14H10CaO4
Molecular Weight282.31 g/mol
Exact Mass282.02
IUPAC Namecalcium dibenzoate
SMILESO=C([O-])c1ccccc1.O=C([O-])c1ccccc1.[Ca+2]
InChIInChI=1S/2C7H6O2.Ca/c2*8-7(9)6-4-2-1-3-5-6;/h2*1-5H,(H,8,9);/q;;+2/p-2
InChIKeyNSQPPSOSXWOZNH-UHFFFAOYSA-L
XLogP-0.28
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.31
LogP ≤ 5-0.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze calcium dibenzoate with MolForge

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

Launch Full Analysis

Related Compounds

cerium(3+) tribenzoate
CID 6452877
benzoate tetrahydrate
CID 18510013
cobalt(3+) tribenzoate
CID 20537733
aluminum dibenzoate
CID 18679092
copper tribenzoate
CID 158096746
ruthenium(4+) tetrabenzoate
CID 173321421
platinum(4+) tetrabenzoate
CID 173022810
cadmium(2+) benzoate
CID 22051861
azanium benzoate
CID 15830
triazanium;tribenzoate
CID 161450646
barium(2+) benzoate
CID 22608800
cadmium benzoate
CID 170839001

Frequently Asked Questions

What is the IUPAC name of calcium dibenzoate?
The IUPAC name of calcium dibenzoate (CID 90470399) is calcium dibenzoate.
What is the SMILES notation for calcium dibenzoate?
The canonical SMILES for calcium dibenzoate is O=C([O-])c1ccccc1.O=C([O-])c1ccccc1.[Ca+2].
What is the InChIKey of calcium dibenzoate?
The InChIKey is NSQPPSOSXWOZNH-UHFFFAOYSA-L. The full InChI is InChI=1S/2C7H6O2.Ca/c2*8-7(9)6-4-2-1-3-5-6;/h2*1-5H,(H,8,9);/q;;+2/p-2.
What are the key properties of calcium dibenzoate?
calcium dibenzoate has a molecular weight of 282.31 g/mol, XLogP of -0.28, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for calcium dibenzoate is sourced from PubChem (CID 90470399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).