calcium;hydride;2-hydroxy-2-(2-hydroxypropanoyl)-4-oxohenicosanoic acid

C24H46CaO6 — CID 174469056

IUPACcalcium;hydride;2-hydroxy-2-(2-hydroxypropanoyl)-4-oxohenicosanoic acid
SMILESCCCCCCCCCCCCCCCCCC(=O)CC(O)(C(=O)O)C(=O)C(C)O.[Ca+2].[H-].[H-]
InChIInChI=1S/C24H44O6.Ca.2H/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(26)19-24(30,23(28)29)22(27)20(2)25;;;/h20,25,30H,3-19H2,1-2H3,(H,28,29);;;/q;+2;2*-1
InChIKeyWSFAEYLUBAMTKY-UHFFFAOYSA-N
MW470.70 g/mol
LogP4.82
Rot. Bonds21

About calcium;hydride;2-hydroxy-2-(2-hydroxypropanoyl)-4-oxohenicosanoic acid

calcium;hydride;2-hydroxy-2-(2-hydroxypropanoyl)-4-oxohenicosanoic acid (PubChem CID 174469056) has the molecular formula C24H46CaO6 and a molecular weight of 470.70 g/mol. Its IUPAC name is calcium;hydride;2-hydroxy-2-(2-hydroxypropanoyl)-4-oxohenicosanoic acid.

Molecular Properties

Compound Namecalcium;hydride;2-hydroxy-2-(2-hydroxypropanoyl)-4-oxohenicosanoic acid
PubChem CID174469056
Molecular FormulaC24H46CaO6
Molecular Weight470.70 g/mol
Exact Mass470.29
IUPAC Namecalcium;hydride;2-hydroxy-2-(2-hydroxypropanoyl)-4-oxohenicosanoic acid
SMILESCCCCCCCCCCCCCCCCCC(=O)CC(O)(C(=O)O)C(=O)C(C)O.[Ca+2].[H-].[H-]
InChIInChI=1S/C24H44O6.Ca.2H/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(26)19-24(30,23(28)29)22(27)20(2)25;;;/h20,25,30H,3-19H2,1-2H3,(H,28,29);;;/q;+2;2*-1
InChIKeyWSFAEYLUBAMTKY-UHFFFAOYSA-N
XLogP4.82
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds21
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.70
LogP ≤ 54.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

sodium (Z)-2-hydroxy-2-(2-hydroxypropanoyl)-4-oxohenicos-12-enoate
CID 141192447
2,4-dihydroxy-3-oxo-2-propylpentanoic acid
CID 87885039
2,5-dihydroxy-2-(2-hydroxypropanoyl)-4-oxohexanoic acid
CID 18760901
2,2-dihydroxyhexacosan-4-one
CID 141351870
calcium;hydride;2-hydroxy-2-methyl-3-oxoicosanoic acid
CID 173104352
sodium;2-amino-2-methyl-4-oxopentadecanoic acid;hydride
CID 175602641
2-hydroxy-2-tetradecanoylbutanedioic acid
CID 19930694
docosanoic acid;1-sulfanylethanol
CID 159479410
sodium;hydride;2-hydroxytetradecan-3-one
CID 173221768
1,1,1-trifluorotridecan-3-one
CID 14914275
2-hydroxyundecan-4-one
CID 57218315
1,1,1-trifluoroundecan-3-one
CID 62620056

Frequently Asked Questions

What is the IUPAC name of calcium;hydride;2-hydroxy-2-(2-hydroxypropanoyl)-4-oxohenicosanoic acid?
The IUPAC name of calcium;hydride;2-hydroxy-2-(2-hydroxypropanoyl)-4-oxohenicosanoic acid (CID 174469056) is calcium;hydride;2-hydroxy-2-(2-hydroxypropanoyl)-4-oxohenicosanoic acid.
What is the SMILES notation for calcium;hydride;2-hydroxy-2-(2-hydroxypropanoyl)-4-oxohenicosanoic acid?
The canonical SMILES for calcium;hydride;2-hydroxy-2-(2-hydroxypropanoyl)-4-oxohenicosanoic acid is CCCCCCCCCCCCCCCCCC(=O)CC(O)(C(=O)O)C(=O)C(C)O.[Ca+2].[H-].[H-].
What is the InChIKey of calcium;hydride;2-hydroxy-2-(2-hydroxypropanoyl)-4-oxohenicosanoic acid?
The InChIKey is WSFAEYLUBAMTKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H44O6.Ca.2H/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(26)19-24(30,23(28)29)22(27)20(2)25;;;/h20,25,30H,3-19H2,1-2H3,(H,28,29);;;/q;+2;2*-1.
What are the key properties of calcium;hydride;2-hydroxy-2-(2-hydroxypropanoyl)-4-oxohenicosanoic acid?
calcium;hydride;2-hydroxy-2-(2-hydroxypropanoyl)-4-oxohenicosanoic acid has a molecular weight of 470.70 g/mol, XLogP of 4.82, 21 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;hydride;2-hydroxy-2-(2-hydroxypropanoyl)-4-oxohenicosanoic acid is sourced from PubChem (CID 174469056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).