dicalcium;hydride;2-hydroxypropane-1,2,3-tricarboxylic acid;2-hydroxypropanoic acid

C9H18Ca2O10 — CID 174452959

IUPACdicalcium;hydride;2-hydroxypropane-1,2,3-tricarboxylic acid;2-hydroxypropanoic acid
SMILESCC(O)C(=O)O.O=C(O)CC(O)(CC(=O)O)C(=O)O.[Ca+2].[Ca+2].[H-].[H-].[H-].[H-]
InChIInChI=1S/C6H8O7.C3H6O3.2Ca.4H/c7-3(8)1-6(13,5(11)12)2-4(9)10;1-2(4)3(5)6;;;;;;/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);2,4H,1H3,(H,5,6);;;;;;/q;;2*+2;4*-1
InChIKeyKOIMWTLWLBRDRY-UHFFFAOYSA-N
MW366.39 g/mol
LogP-2.11
Rot. Bonds6

About dicalcium;hydride;2-hydroxypropane-1,2,3-tricarboxylic acid;2-hydroxypropanoic acid

dicalcium;hydride;2-hydroxypropane-1,2,3-tricarboxylic acid;2-hydroxypropanoic acid (PubChem CID 174452959) has the molecular formula C9H18Ca2O10 and a molecular weight of 366.39 g/mol. Its IUPAC name is dicalcium;hydride;2-hydroxypropane-1,2,3-tricarboxylic acid;2-hydroxypropanoic acid.

Molecular Properties

Compound Namedicalcium;hydride;2-hydroxypropane-1,2,3-tricarboxylic acid;2-hydroxypropanoic acid
PubChem CID174452959
Molecular FormulaC9H18Ca2O10
Molecular Weight366.39 g/mol
Exact Mass366.02
IUPAC Namedicalcium;hydride;2-hydroxypropane-1,2,3-tricarboxylic acid;2-hydroxypropanoic acid
SMILESCC(O)C(=O)O.O=C(O)CC(O)(CC(=O)O)C(=O)O.[Ca+2].[Ca+2].[H-].[H-].[H-].[H-]
InChIInChI=1S/C6H8O7.C3H6O3.2Ca.4H/c7-3(8)1-6(13,5(11)12)2-4(9)10;1-2(4)3(5)6;;;;;;/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);2,4H,1H3,(H,5,6);;;;;;/q;;2*+2;4*-1
InChIKeyKOIMWTLWLBRDRY-UHFFFAOYSA-N
XLogP-2.11
TPSA189.66 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.39
LogP ≤ 5-2.11
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of dicalcium;hydride;2-hydroxypropane-1,2,3-tricarboxylic acid;2-hydroxypropanoic acid?
The IUPAC name of dicalcium;hydride;2-hydroxypropane-1,2,3-tricarboxylic acid;2-hydroxypropanoic acid (CID 174452959) is dicalcium;hydride;2-hydroxypropane-1,2,3-tricarboxylic acid;2-hydroxypropanoic acid.
What is the SMILES notation for dicalcium;hydride;2-hydroxypropane-1,2,3-tricarboxylic acid;2-hydroxypropanoic acid?
The canonical SMILES for dicalcium;hydride;2-hydroxypropane-1,2,3-tricarboxylic acid;2-hydroxypropanoic acid is CC(O)C(=O)O.O=C(O)CC(O)(CC(=O)O)C(=O)O.[Ca+2].[Ca+2].[H-].[H-].[H-].[H-].
What is the InChIKey of dicalcium;hydride;2-hydroxypropane-1,2,3-tricarboxylic acid;2-hydroxypropanoic acid?
The InChIKey is KOIMWTLWLBRDRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O7.C3H6O3.2Ca.4H/c7-3(8)1-6(13,5(11)12)2-4(9)10;1-2(4)3(5)6;;;;;;/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);2,4H,1H3,(H,5,6);;;;;;/q;;2*+2;4*-1.
What are the key properties of dicalcium;hydride;2-hydroxypropane-1,2,3-tricarboxylic acid;2-hydroxypropanoic acid?
dicalcium;hydride;2-hydroxypropane-1,2,3-tricarboxylic acid;2-hydroxypropanoic acid has a molecular weight of 366.39 g/mol, XLogP of -2.11, 6 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dicalcium;hydride;2-hydroxypropane-1,2,3-tricarboxylic acid;2-hydroxypropanoic acid is sourced from PubChem (CID 174452959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).