cadmium(2+);bis(2-[2-(2-hydroxyethoxy)ethoxycarbonyl]benzoate)

C24H26CdO12 — CID 101274297

IUPACcadmium(2+);bis(2-[2-(2-hydroxyethoxy)ethoxycarbonyl]benzoate)
SMILESO=C([O-])c1ccccc1C(=O)OCCOCCO.O=C([O-])c1ccccc1C(=O)OCCOCCO.[Cd+2]
InChIInChI=1S/2C12H14O6.Cd/c2*13-5-6-17-7-8-18-12(16)10-4-2-1-3-9(10)11(14)15;/h2*1-4,13H,5-8H2,(H,14,15);/q;;+2/p-2
InChIKeyDQXUHTFDASKAKM-UHFFFAOYSA-L
MW618.87 g/mol
LogP-1.57
Rot. Bonds14

About cadmium(2+);bis(2-[2-(2-hydroxyethoxy)ethoxycarbonyl]benzoate)

cadmium(2+);bis(2-[2-(2-hydroxyethoxy)ethoxycarbonyl]benzoate) (PubChem CID 101274297) has the molecular formula C24H26CdO12 and a molecular weight of 618.87 g/mol. Its IUPAC name is cadmium(2+);bis(2-[2-(2-hydroxyethoxy)ethoxycarbonyl]benzoate).

Molecular Properties

Compound Namecadmium(2+);bis(2-[2-(2-hydroxyethoxy)ethoxycarbonyl]benzoate)
PubChem CID101274297
Molecular FormulaC24H26CdO12
Molecular Weight618.87 g/mol
Exact Mass620.05
IUPAC Namecadmium(2+);bis(2-[2-(2-hydroxyethoxy)ethoxycarbonyl]benzoate)
SMILESO=C([O-])c1ccccc1C(=O)OCCOCCO.O=C([O-])c1ccccc1C(=O)OCCOCCO.[Cd+2]
InChIInChI=1S/2C12H14O6.Cd/c2*13-5-6-17-7-8-18-12(16)10-4-2-1-3-9(10)11(14)15;/h2*1-4,13H,5-8H2,(H,14,15);/q;;+2/p-2
InChIKeyDQXUHTFDASKAKM-UHFFFAOYSA-L
XLogP-1.57
TPSA191.78 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.87
LogP ≤ 5-1.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

2-(2-hydroxyethoxycarbonyl)benzoate
CID 7034609
1-O-[2-(2-hydroxyethoxy)ethyl] 2-O-[2-(2-methoxyethoxy)ethyl] benzene-1,2-dicarboxylate
CID 153260877
2-[2-(2-hydroxyethoxy)ethoxy]ethyl 2-sulfanylbenzoate
CID 71446016
sodium 3-[2-(2-hydroxyethoxy)ethoxycarbonyl]-2-sulfobenzoate
CID 156852113
1-O-decyl 2-O-[2-(2-hydroxyethoxy)ethyl] benzene-1,2-dicarboxylate
CID 170841279
dibutyl benzene-1,2-dicarboxylate;2-(2-hydroxyethoxy)ethanol
CID 21326814
azanium 2-(2-prop-2-enoyloxyethoxycarbonyl)benzoate
CID 172770687
bis[3-(3-hydroxypropoxy)propyl] benzene-1,2-dicarboxylate
CID 142688933
2-(4-iodobutoxycarbonyl)benzoate
CID 71347814
2-[2-[2-[2-(2-phenylbenzoyl)oxyethoxy]ethoxy]ethoxy]ethyl 2-phenylbenzoate
CID 23024567
2-heptoxycarbonylbenzoate
CID 122715476
2-undecoxycarbonylbenzoate
CID 18752402

Frequently Asked Questions

What is the IUPAC name of cadmium(2+);bis(2-[2-(2-hydroxyethoxy)ethoxycarbonyl]benzoate)?
The IUPAC name of cadmium(2+);bis(2-[2-(2-hydroxyethoxy)ethoxycarbonyl]benzoate) (CID 101274297) is cadmium(2+);bis(2-[2-(2-hydroxyethoxy)ethoxycarbonyl]benzoate).
What is the SMILES notation for cadmium(2+);bis(2-[2-(2-hydroxyethoxy)ethoxycarbonyl]benzoate)?
The canonical SMILES for cadmium(2+);bis(2-[2-(2-hydroxyethoxy)ethoxycarbonyl]benzoate) is O=C([O-])c1ccccc1C(=O)OCCOCCO.O=C([O-])c1ccccc1C(=O)OCCOCCO.[Cd+2].
What is the InChIKey of cadmium(2+);bis(2-[2-(2-hydroxyethoxy)ethoxycarbonyl]benzoate)?
The InChIKey is DQXUHTFDASKAKM-UHFFFAOYSA-L. The full InChI is InChI=1S/2C12H14O6.Cd/c2*13-5-6-17-7-8-18-12(16)10-4-2-1-3-9(10)11(14)15;/h2*1-4,13H,5-8H2,(H,14,15);/q;;+2/p-2.
What are the key properties of cadmium(2+);bis(2-[2-(2-hydroxyethoxy)ethoxycarbonyl]benzoate)?
cadmium(2+);bis(2-[2-(2-hydroxyethoxy)ethoxycarbonyl]benzoate) has a molecular weight of 618.87 g/mol, XLogP of -1.57, 14 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for cadmium(2+);bis(2-[2-(2-hydroxyethoxy)ethoxycarbonyl]benzoate) is sourced from PubChem (CID 101274297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).