calcium bis(2-carboxy-6-methoxyphenolate)

C16H14CaO8 — CID 158722601

IUPACcalcium bis(2-carboxy-6-methoxyphenolate)
SMILESCOc1cccc(C(=O)O)c1[O-].COc1cccc(C(=O)O)c1[O-].[Ca+2]
InChIInChI=1S/2C8H8O4.Ca/c2*1-12-6-4-2-3-5(7(6)9)8(10)11;/h2*2-4,9H,1H3,(H,10,11);/q;;+2/p-2
InChIKeyIKCHODFAQQEOMX-UHFFFAOYSA-L
MW374.36 g/mol
LogP0.55
Rot. Bonds4

About calcium bis(2-carboxy-6-methoxyphenolate)

calcium bis(2-carboxy-6-methoxyphenolate) (PubChem CID 158722601) has the molecular formula C16H14CaO8 and a molecular weight of 374.36 g/mol. Its IUPAC name is calcium bis(2-carboxy-6-methoxyphenolate).

Molecular Properties

Compound Namecalcium bis(2-carboxy-6-methoxyphenolate)
PubChem CID158722601
Molecular FormulaC16H14CaO8
Molecular Weight374.36 g/mol
Exact Mass374.03
IUPAC Namecalcium bis(2-carboxy-6-methoxyphenolate)
SMILESCOc1cccc(C(=O)O)c1[O-].COc1cccc(C(=O)O)c1[O-].[Ca+2]
InChIInChI=1S/2C8H8O4.Ca/c2*1-12-6-4-2-3-5(7(6)9)8(10)11;/h2*2-4,9H,1H3,(H,10,11);/q;;+2/p-2
InChIKeyIKCHODFAQQEOMX-UHFFFAOYSA-L
XLogP0.55
TPSA139.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.36
LogP ≤ 50.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze calcium bis(2-carboxy-6-methoxyphenolate) 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

2,3-dimethoxybenzoic acid;platinum;hydrate
CID 174478854
2-methoxybenzoic acid;bis(propan-2-ol)
CID 130236181
3-methoxy-2-(methoxymethyl)benzoic acid
CID 59838599
2-methoxybenzoic acid;phenyl hydrogen carbonate
CID 66629291
2-[(E)-[(2-carboxyphenyl)hydrazinylidene]methyl]-6-methoxyphenolate
CID 135708289
2-[2-(2-methoxyphenyl)phenyl]benzoic acid
CID 67896375
2-difluorothallanyloxybenzoic acid;2-methoxybenzoic acid
CID 142039253
3-methoxy-2-(4-methylphenyl)benzoic acid
CID 22418016
2-methoxy-3-(2-methoxyphenyl)benzoic acid
CID 53225402
2-(1-carboxyethyl)-3-methoxybenzoic acid
CID 12962431
2-amino-3-(2,6-dimethoxybenzoyl)benzoic acid
CID 67694082
3-(2-methoxyphenyl)-2-nitrobenzoic acid
CID 141393967

Frequently Asked Questions

What is the IUPAC name of calcium bis(2-carboxy-6-methoxyphenolate)?
The IUPAC name of calcium bis(2-carboxy-6-methoxyphenolate) (CID 158722601) is calcium bis(2-carboxy-6-methoxyphenolate).
What is the SMILES notation for calcium bis(2-carboxy-6-methoxyphenolate)?
The canonical SMILES for calcium bis(2-carboxy-6-methoxyphenolate) is COc1cccc(C(=O)O)c1[O-].COc1cccc(C(=O)O)c1[O-].[Ca+2].
What is the InChIKey of calcium bis(2-carboxy-6-methoxyphenolate)?
The InChIKey is IKCHODFAQQEOMX-UHFFFAOYSA-L. The full InChI is InChI=1S/2C8H8O4.Ca/c2*1-12-6-4-2-3-5(7(6)9)8(10)11;/h2*2-4,9H,1H3,(H,10,11);/q;;+2/p-2.
What are the key properties of calcium bis(2-carboxy-6-methoxyphenolate)?
calcium bis(2-carboxy-6-methoxyphenolate) has a molecular weight of 374.36 g/mol, XLogP of 0.55, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for calcium bis(2-carboxy-6-methoxyphenolate) is sourced from PubChem (CID 158722601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).