calcium 3-[2-[3-carboxylato-2-(carboxylatomethyl)-2-hydroxypropanoyl]oxyethoxycarbonyl]-3-hydroxypentanedioate

C14H14CaO14-2 — CID 156625244

IUPACcalcium 3-[2-[3-carboxylato-2-(carboxylatomethyl)-2-hydroxypropanoyl]oxyethoxycarbonyl]-3-hydroxypentanedioate
SMILESO=C([O-])CC(O)(CC(=O)[O-])C(=O)OCCOC(=O)C(O)(CC(=O)[O-])CC(=O)[O-].[Ca+2]
InChIInChI=1S/C14H18O14.Ca/c15-7(16)3-13(25,4-8(17)18)11(23)27-1-2-28-12(24)14(26,5-9(19)20)6-10(21)22;/h25-26H,1-6H2,(H,15,16)(H,17,18)(H,19,20)(H,21,22);/q;+2/p-4
InChIKeyIPOPNOAXYUBIJW-UHFFFAOYSA-J
MW446.33 g/mol
LogP-8.29
Rot. Bonds13

About calcium 3-[2-[3-carboxylato-2-(carboxylatomethyl)-2-hydroxypropanoyl]oxyethoxycarbonyl]-3-hydroxypentanedioate

calcium 3-[2-[3-carboxylato-2-(carboxylatomethyl)-2-hydroxypropanoyl]oxyethoxycarbonyl]-3-hydroxypentanedioate (PubChem CID 156625244) has the molecular formula C14H14CaO14-2 and a molecular weight of 446.33 g/mol. Its IUPAC name is calcium 3-[2-[3-carboxylato-2-(carboxylatomethyl)-2-hydroxypropanoyl]oxyethoxycarbonyl]-3-hydroxypentanedioate.

Molecular Properties

Compound Namecalcium 3-[2-[3-carboxylato-2-(carboxylatomethyl)-2-hydroxypropanoyl]oxyethoxycarbonyl]-3-hydroxypentanedioate
PubChem CID156625244
Molecular FormulaC14H14CaO14-2
Molecular Weight446.33 g/mol
Exact Mass446.00
IUPAC Namecalcium 3-[2-[3-carboxylato-2-(carboxylatomethyl)-2-hydroxypropanoyl]oxyethoxycarbonyl]-3-hydroxypentanedioate
SMILESO=C([O-])CC(O)(CC(=O)[O-])C(=O)OCCOC(=O)C(O)(CC(=O)[O-])CC(=O)[O-].[Ca+2]
InChIInChI=1S/C14H18O14.Ca/c15-7(16)3-13(25,4-8(17)18)11(23)27-1-2-28-12(24)14(26,5-9(19)20)6-10(21)22;/h25-26H,1-6H2,(H,15,16)(H,17,18)(H,19,20)(H,21,22);/q;+2/p-4
InChIKeyIPOPNOAXYUBIJW-UHFFFAOYSA-J
XLogP-8.29
TPSA253.58 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.33
LogP ≤ 5-8.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Related Compounds

3,5-dihydroxy-5-oxo-3-[2-(trimethylazaniumyl)ethoxycarbonyl]pentanoate
CID 155973919
tricalcium;bis(2-hydroxypropane-1,2,3-tricarboxylate);octahydrate
CID 86269183
tricalcium;bis(2-hydroxypropane-1,2,3-tricarboxylate);hydrate
CID 23154181
bis(5-ethoxy-3-ethoxycarbonyl-3-hydroxy-5-oxopentanoate);bis(propan-2-olate);zirconium(4+)
CID 22719185
dicalcium;hydrogen carbonate;2-hydroxypropane-1,2,3-tricarboxylate
CID 174838282
dicalcium;3-carboxy-3-hydroxypentanedioate;carbonate
CID 158635145
trisodium;hydroxylamine;2-hydroxypropane-1,2,3-tricarboxylate
CID 159887445
dysprosium(3+);2-hydroxypropane-1,2,3-tricarboxylate
CID 25679
2-hydroxypropane-1,2,3-tricarboxylate;pentahydrate
CID 22361291
tris(barium(2+));bis(2-hydroxypropane-1,2,3-tricarboxylate)
CID 90472924
bis(copper(1+));2-hydroxypropane-1,2,3-tricarboxylate
CID 21120021
tris[2-[2-(2-methoxyethoxy)ethoxy]ethyl] 2-hydroxypropane-1,2,3-tricarboxylate
CID 139400465

Frequently Asked Questions

What is the IUPAC name of calcium 3-[2-[3-carboxylato-2-(carboxylatomethyl)-2-hydroxypropanoyl]oxyethoxycarbonyl]-3-hydroxypentanedioate?
The IUPAC name of calcium 3-[2-[3-carboxylato-2-(carboxylatomethyl)-2-hydroxypropanoyl]oxyethoxycarbonyl]-3-hydroxypentanedioate (CID 156625244) is calcium 3-[2-[3-carboxylato-2-(carboxylatomethyl)-2-hydroxypropanoyl]oxyethoxycarbonyl]-3-hydroxypentanedioate.
What is the SMILES notation for calcium 3-[2-[3-carboxylato-2-(carboxylatomethyl)-2-hydroxypropanoyl]oxyethoxycarbonyl]-3-hydroxypentanedioate?
The canonical SMILES for calcium 3-[2-[3-carboxylato-2-(carboxylatomethyl)-2-hydroxypropanoyl]oxyethoxycarbonyl]-3-hydroxypentanedioate is O=C([O-])CC(O)(CC(=O)[O-])C(=O)OCCOC(=O)C(O)(CC(=O)[O-])CC(=O)[O-].[Ca+2].
What is the InChIKey of calcium 3-[2-[3-carboxylato-2-(carboxylatomethyl)-2-hydroxypropanoyl]oxyethoxycarbonyl]-3-hydroxypentanedioate?
The InChIKey is IPOPNOAXYUBIJW-UHFFFAOYSA-J. The full InChI is InChI=1S/C14H18O14.Ca/c15-7(16)3-13(25,4-8(17)18)11(23)27-1-2-28-12(24)14(26,5-9(19)20)6-10(21)22;/h25-26H,1-6H2,(H,15,16)(H,17,18)(H,19,20)(H,21,22);/q;+2/p-4.
What are the key properties of calcium 3-[2-[3-carboxylato-2-(carboxylatomethyl)-2-hydroxypropanoyl]oxyethoxycarbonyl]-3-hydroxypentanedioate?
calcium 3-[2-[3-carboxylato-2-(carboxylatomethyl)-2-hydroxypropanoyl]oxyethoxycarbonyl]-3-hydroxypentanedioate has a molecular weight of 446.33 g/mol, XLogP of -8.29, 13 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for calcium 3-[2-[3-carboxylato-2-(carboxylatomethyl)-2-hydroxypropanoyl]oxyethoxycarbonyl]-3-hydroxypentanedioate is sourced from PubChem (CID 156625244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).