dicalcium;benzene-1,2,3,5-tetracarboxylate

C10H2Ca2O8 — CID 101297418

IUPACdicalcium;benzene-1,2,3,5-tetracarboxylate
SMILESO=C([O-])c1cc(C(=O)[O-])c(C(=O)[O-])c(C(=O)[O-])c1.[Ca+2].[Ca+2]
InChIInChI=1S/C10H6O8.2Ca/c11-7(12)3-1-4(8(13)14)6(10(17)18)5(2-3)9(15)16;;/h1-2H,(H,11,12)(H,13,14)(H,15,16)(H,17,18);;/q;2*+2/p-4
InChIKeyZMSBOXYIFYCHRR-UHFFFAOYSA-J
MW330.27 g/mol
LogP-5.62
Rot. Bonds4

About dicalcium;benzene-1,2,3,5-tetracarboxylate

dicalcium;benzene-1,2,3,5-tetracarboxylate (PubChem CID 101297418) has the molecular formula C10H2Ca2O8 and a molecular weight of 330.27 g/mol. Its IUPAC name is dicalcium;benzene-1,2,3,5-tetracarboxylate.

Molecular Properties

Compound Namedicalcium;benzene-1,2,3,5-tetracarboxylate
PubChem CID101297418
Molecular FormulaC10H2Ca2O8
Molecular Weight330.27 g/mol
Exact Mass329.90
IUPAC Namedicalcium;benzene-1,2,3,5-tetracarboxylate
SMILESO=C([O-])c1cc(C(=O)[O-])c(C(=O)[O-])c(C(=O)[O-])c1.[Ca+2].[Ca+2]
InChIInChI=1S/C10H6O8.2Ca/c11-7(12)3-1-4(8(13)14)6(10(17)18)5(2-3)9(15)16;;/h1-2H,(H,11,12)(H,13,14)(H,15,16)(H,17,18);;/q;2*+2/p-4
InChIKeyZMSBOXYIFYCHRR-UHFFFAOYSA-J
XLogP-5.62
TPSA160.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.27
LogP ≤ 5-5.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

benzene;benzene-1,2,4-tricarboxylate
CID 19097982
trimagnesium bis(benzene-1,2,3-tricarboxylate)
CID 67068179
3,5-dicarboxybenzoate
CID 5460728
tetraazanium;benzene-1,2,3,4-tetracarboxylate
CID 69282657
hexasodium;naphthalene-1,2,3,4,6,7-hexacarboxylate
CID 101297564
pentapotassium;naphthalene-1,2,3,6,7-pentacarboxylate
CID 101297530
disodium;4-carboxybenzene-1,3-dicarboxylate
CID 70295725
disodium;3,5-dichlorophthalate
CID 101143275
4-(2,4-dicarboxylatophenyl)benzene-1,3-dicarboxylate;formaldehyde;tetrakis(rubidium(1+))
CID 90474756
tetraazanium;benzene-1,2,4,5-tetracarboxylate;dihydrate
CID 139073121
trisodium;5-methyl-4-sulfonatobenzene-1,3-dicarboxylate
CID 173054160
4-sulfobenzene-1,3-dicarboxylate
CID 22460158

Frequently Asked Questions

What is the IUPAC name of dicalcium;benzene-1,2,3,5-tetracarboxylate?
The IUPAC name of dicalcium;benzene-1,2,3,5-tetracarboxylate (CID 101297418) is dicalcium;benzene-1,2,3,5-tetracarboxylate.
What is the SMILES notation for dicalcium;benzene-1,2,3,5-tetracarboxylate?
The canonical SMILES for dicalcium;benzene-1,2,3,5-tetracarboxylate is O=C([O-])c1cc(C(=O)[O-])c(C(=O)[O-])c(C(=O)[O-])c1.[Ca+2].[Ca+2].
What is the InChIKey of dicalcium;benzene-1,2,3,5-tetracarboxylate?
The InChIKey is ZMSBOXYIFYCHRR-UHFFFAOYSA-J. The full InChI is InChI=1S/C10H6O8.2Ca/c11-7(12)3-1-4(8(13)14)6(10(17)18)5(2-3)9(15)16;;/h1-2H,(H,11,12)(H,13,14)(H,15,16)(H,17,18);;/q;2*+2/p-4.
What are the key properties of dicalcium;benzene-1,2,3,5-tetracarboxylate?
dicalcium;benzene-1,2,3,5-tetracarboxylate has a molecular weight of 330.27 g/mol, XLogP of -5.62, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dicalcium;benzene-1,2,3,5-tetracarboxylate is sourced from PubChem (CID 101297418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).