calcium;3,3-bis(1-hydroxyethyl)hexanedioic acid;hydride

C10H20CaO6 — CID 173437670

IUPACcalcium;3,3-bis(1-hydroxyethyl)hexanedioic acid;hydride
SMILESCC(O)C(CCC(=O)O)(CC(=O)O)C(C)O.[Ca+2].[H-].[H-]
InChIInChI=1S/C10H18O6.Ca.2H/c1-6(11)10(7(2)12,5-9(15)16)4-3-8(13)14;;;/h6-7,11-12H,3-5H2,1-2H3,(H,13,14)(H,15,16);;;/q;+2;2*-1
InChIKeyQONQWYGHNUGTAS-UHFFFAOYSA-N
MW276.34 g/mol
LogP-0.08
Rot. Bonds7

About calcium;3,3-bis(1-hydroxyethyl)hexanedioic acid;hydride

calcium;3,3-bis(1-hydroxyethyl)hexanedioic acid;hydride (PubChem CID 173437670) has the molecular formula C10H20CaO6 and a molecular weight of 276.34 g/mol. Its IUPAC name is calcium;3,3-bis(1-hydroxyethyl)hexanedioic acid;hydride.

Molecular Properties

Compound Namecalcium;3,3-bis(1-hydroxyethyl)hexanedioic acid;hydride
PubChem CID173437670
Molecular FormulaC10H20CaO6
Molecular Weight276.34 g/mol
Exact Mass276.09
IUPAC Namecalcium;3,3-bis(1-hydroxyethyl)hexanedioic acid;hydride
SMILESCC(O)C(CCC(=O)O)(CC(=O)O)C(C)O.[Ca+2].[H-].[H-]
InChIInChI=1S/C10H18O6.Ca.2H/c1-6(11)10(7(2)12,5-9(15)16)4-3-8(13)14;;;/h6-7,11-12H,3-5H2,1-2H3,(H,13,14)(H,15,16);;;/q;+2;2*-1
InChIKeyQONQWYGHNUGTAS-UHFFFAOYSA-N
XLogP-0.08
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 5-0.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

5-hydroxy-4,4-dimethylhexanoic acid
CID 19354060
dicalcium;hydride;2-hydroxypropane-1,2,3-tricarboxylic acid;2-hydroxypropanoic acid
CID 174452959
calcium;trisodium;hydride;bis(2-hydroxypropane-1,2,3-tricarboxylic acid);2-hydroxypropanoic acid
CID 174494255
potassium;hydride;2-hydroxypropane-1,2,3-tricarboxylic acid;2-hydroxypropanoic acid
CID 173088581
ethane-1,1-diol;hexanedioic acid
CID 160553867
4,4-dimethylpentanoic acid;3-methylbutanoic acid
CID 175566732
4-hydroxy-4,6-dimethylheptanoic acid
CID 66324059
azane;2-hydroxypropane-1,2,3-tricarboxylic acid;2-hydroxypropanoic acid
CID 173155699
3-amino-3-(aminomethyl)-4-hydroxypentanoic acid
CID 18940164
calcium;hydride;2-methylpentanedioic acid
CID 173414295
acetic acid;2-hydroxypropane-1,2,3-tricarboxylic acid;propane-1,2,3-triol
CID 174618954
ethanol;2-hydroxypropane-1,2,3-tricarboxylic acid;propane-1,2,3-triol
CID 159368405

Frequently Asked Questions

What is the IUPAC name of calcium;3,3-bis(1-hydroxyethyl)hexanedioic acid;hydride?
The IUPAC name of calcium;3,3-bis(1-hydroxyethyl)hexanedioic acid;hydride (CID 173437670) is calcium;3,3-bis(1-hydroxyethyl)hexanedioic acid;hydride.
What is the SMILES notation for calcium;3,3-bis(1-hydroxyethyl)hexanedioic acid;hydride?
The canonical SMILES for calcium;3,3-bis(1-hydroxyethyl)hexanedioic acid;hydride is CC(O)C(CCC(=O)O)(CC(=O)O)C(C)O.[Ca+2].[H-].[H-].
What is the InChIKey of calcium;3,3-bis(1-hydroxyethyl)hexanedioic acid;hydride?
The InChIKey is QONQWYGHNUGTAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O6.Ca.2H/c1-6(11)10(7(2)12,5-9(15)16)4-3-8(13)14;;;/h6-7,11-12H,3-5H2,1-2H3,(H,13,14)(H,15,16);;;/q;+2;2*-1.
What are the key properties of calcium;3,3-bis(1-hydroxyethyl)hexanedioic acid;hydride?
calcium;3,3-bis(1-hydroxyethyl)hexanedioic acid;hydride has a molecular weight of 276.34 g/mol, XLogP of -0.08, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;3,3-bis(1-hydroxyethyl)hexanedioic acid;hydride is sourced from PubChem (CID 173437670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).