calcium;hydride;2-hydroxy-2-methyl-3-oxoicosanoic acid

C21H42CaO4 — CID 173104352

IUPACcalcium;hydride;2-hydroxy-2-methyl-3-oxoicosanoic acid
SMILESCCCCCCCCCCCCCCCCCC(=O)C(C)(O)C(=O)O.[Ca+2].[H-].[H-]
InChIInChI=1S/C21H40O4.Ca.2H/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(22)21(2,25)20(23)24;;;/h25H,3-18H2,1-2H3,(H,23,24);;;/q;+2;2*-1
InChIKeyZAGGYOLRGJSJLB-UHFFFAOYSA-N
MW398.64 g/mol
LogP5.50
Rot. Bonds18

About calcium;hydride;2-hydroxy-2-methyl-3-oxoicosanoic acid

calcium;hydride;2-hydroxy-2-methyl-3-oxoicosanoic acid (PubChem CID 173104352) has the molecular formula C21H42CaO4 and a molecular weight of 398.64 g/mol. Its IUPAC name is calcium;hydride;2-hydroxy-2-methyl-3-oxoicosanoic acid.

Molecular Properties

Compound Namecalcium;hydride;2-hydroxy-2-methyl-3-oxoicosanoic acid
PubChem CID173104352
Molecular FormulaC21H42CaO4
Molecular Weight398.64 g/mol
Exact Mass398.27
IUPAC Namecalcium;hydride;2-hydroxy-2-methyl-3-oxoicosanoic acid
SMILESCCCCCCCCCCCCCCCCCC(=O)C(C)(O)C(=O)O.[Ca+2].[H-].[H-]
InChIInChI=1S/C21H40O4.Ca.2H/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(22)21(2,25)20(23)24;;;/h25H,3-18H2,1-2H3,(H,23,24);;;/q;+2;2*-1
InChIKeyZAGGYOLRGJSJLB-UHFFFAOYSA-N
XLogP5.50
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.64
LogP ≤ 55.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(2R,3R)-2,3-di(decanoyl)-2,3-dihydroxybutanedioic acid
CID 139659020
azanium 2-hydroxy-2-methyl-3-oxoicosanoate
CID 171853468
aluminum tris(2-hydroxy-2-methyl-3-oxoicosanoate)
CID 24830974
calcium;2,4-dihydroxy-2,4-dimethyl-3-oxodocosanoic acid;hydride
CID 174546092
2-hydroxy-2-tetradecanoylbutanedioic acid
CID 19930694
(2R)-2-hydroxy-2-methyloctadecanoic acid
CID 172684339
2-hydroxy-2-methylheptadecanoic acid
CID 19591844
5,5-dimethyltridecan-6-one
CID 19931387
2,2-di(tetradecanoyl)butanedioic acid
CID 175497379
sodium;hydride;2-methyl-2-(methylamino)-3-oxotetradecanoic acid
CID 175418623
2-hydroxy-2-pentyloctanoic acid
CID 18462834
(2R)-2-dodecyl-2-hydroxytricosanoic acid
CID 163058779

Frequently Asked Questions

What is the IUPAC name of calcium;hydride;2-hydroxy-2-methyl-3-oxoicosanoic acid?
The IUPAC name of calcium;hydride;2-hydroxy-2-methyl-3-oxoicosanoic acid (CID 173104352) is calcium;hydride;2-hydroxy-2-methyl-3-oxoicosanoic acid.
What is the SMILES notation for calcium;hydride;2-hydroxy-2-methyl-3-oxoicosanoic acid?
The canonical SMILES for calcium;hydride;2-hydroxy-2-methyl-3-oxoicosanoic acid is CCCCCCCCCCCCCCCCCC(=O)C(C)(O)C(=O)O.[Ca+2].[H-].[H-].
What is the InChIKey of calcium;hydride;2-hydroxy-2-methyl-3-oxoicosanoic acid?
The InChIKey is ZAGGYOLRGJSJLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40O4.Ca.2H/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(22)21(2,25)20(23)24;;;/h25H,3-18H2,1-2H3,(H,23,24);;;/q;+2;2*-1.
What are the key properties of calcium;hydride;2-hydroxy-2-methyl-3-oxoicosanoic acid?
calcium;hydride;2-hydroxy-2-methyl-3-oxoicosanoic acid has a molecular weight of 398.64 g/mol, XLogP of 5.50, 18 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;hydride;2-hydroxy-2-methyl-3-oxoicosanoic acid is sourced from PubChem (CID 173104352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).