calcium;hydride;2-methylpentanedioic acid

C6H12CaO4 — CID 173414295

IUPACcalcium;hydride;2-methylpentanedioic acid
SMILESCC(CCC(=O)O)C(=O)O.[Ca+2].[H-].[H-]
InChIInChI=1S/C6H10O4.Ca.2H/c1-4(6(9)10)2-3-5(7)8;;;/h4H,2-3H2,1H3,(H,7,8)(H,9,10);;;/q;+2;2*-1
InChIKeyZLPHQTABSKAVHG-UHFFFAOYSA-N
MW188.24 g/mol
LogP0.42
Rot. Bonds4

About calcium;hydride;2-methylpentanedioic acid

calcium;hydride;2-methylpentanedioic acid (PubChem CID 173414295) has the molecular formula C6H12CaO4 and a molecular weight of 188.24 g/mol. Its IUPAC name is calcium;hydride;2-methylpentanedioic acid.

Molecular Properties

Compound Namecalcium;hydride;2-methylpentanedioic acid
PubChem CID173414295
Molecular FormulaC6H12CaO4
Molecular Weight188.24 g/mol
Exact Mass188.04
IUPAC Namecalcium;hydride;2-methylpentanedioic acid
SMILESCC(CCC(=O)O)C(=O)O.[Ca+2].[H-].[H-]
InChIInChI=1S/C6H10O4.Ca.2H/c1-4(6(9)10)2-3-5(7)8;;;/h4H,2-3H2,1H3,(H,7,8)(H,9,10);;;/q;+2;2*-1
InChIKeyZLPHQTABSKAVHG-UHFFFAOYSA-N
XLogP0.42
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.24
LogP ≤ 50.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N,N-dimethylmethanamine;2-methylpentanedioic acid
CID 174605031
2-methylpentanedioic acid;3-methylpentanedioic acid
CID 159942344
(2R,4S)-2,4-dimethylheptanedioic acid
CID 177439281
2-methylhenicosanedioic acid
CID 21286141
(4R)-5-amino-4-methyl-5-oxopentanoic acid
CID 170269048
2-ethylbutanedioic acid;2-methylbutanedioic acid;2-methylpentanedioic acid
CID 159000769
magnesium;hydride;4-methylpentanoic acid
CID 174689724
4-hydroxy-2-methylbutanoic acid;hydrochloride
CID 90219221
2-methylbutanedioic acid;2-methylbut-3-enoic acid;2-methylpentanedioic acid
CID 118196670
calcium;hydride;2-methylhexanoic acid
CID 173227921
(2S)-2,5-dimethylhex-5-enoic acid
CID 94864508
(3R,5R,7R)-octane-1,3,5,7-tetracarboxylic acid
CID 91799587

Frequently Asked Questions

What is the IUPAC name of calcium;hydride;2-methylpentanedioic acid?
The IUPAC name of calcium;hydride;2-methylpentanedioic acid (CID 173414295) is calcium;hydride;2-methylpentanedioic acid.
What is the SMILES notation for calcium;hydride;2-methylpentanedioic acid?
The canonical SMILES for calcium;hydride;2-methylpentanedioic acid is CC(CCC(=O)O)C(=O)O.[Ca+2].[H-].[H-].
What is the InChIKey of calcium;hydride;2-methylpentanedioic acid?
The InChIKey is ZLPHQTABSKAVHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O4.Ca.2H/c1-4(6(9)10)2-3-5(7)8;;;/h4H,2-3H2,1H3,(H,7,8)(H,9,10);;;/q;+2;2*-1.
What are the key properties of calcium;hydride;2-methylpentanedioic acid?
calcium;hydride;2-methylpentanedioic acid has a molecular weight of 188.24 g/mol, XLogP of 0.42, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;hydride;2-methylpentanedioic acid is sourced from PubChem (CID 173414295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).