calcium;2,4-dihydroxy-2,4-dimethyl-3-oxodocosanoic acid;hydride

C24H48CaO5 — CID 174546092

IUPACcalcium;2,4-dihydroxy-2,4-dimethyl-3-oxodocosanoic acid;hydride
SMILESCCCCCCCCCCCCCCCCCCC(C)(O)C(=O)C(C)(O)C(=O)O.[Ca+2].[H-].[H-]
InChIInChI=1S/C24H46O5.Ca.2H/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23(2,28)21(25)24(3,29)22(26)27;;;/h28-29H,4-20H2,1-3H3,(H,26,27);;;/q;+2;2*-1
InChIKeyRETFBDIAYVRMNP-UHFFFAOYSA-N
MW456.72 g/mol
LogP5.64
Rot. Bonds20

About calcium;2,4-dihydroxy-2,4-dimethyl-3-oxodocosanoic acid;hydride

calcium;2,4-dihydroxy-2,4-dimethyl-3-oxodocosanoic acid;hydride (PubChem CID 174546092) has the molecular formula C24H48CaO5 and a molecular weight of 456.72 g/mol. Its IUPAC name is calcium;2,4-dihydroxy-2,4-dimethyl-3-oxodocosanoic acid;hydride.

Molecular Properties

Compound Namecalcium;2,4-dihydroxy-2,4-dimethyl-3-oxodocosanoic acid;hydride
PubChem CID174546092
Molecular FormulaC24H48CaO5
Molecular Weight456.72 g/mol
Exact Mass456.31
IUPAC Namecalcium;2,4-dihydroxy-2,4-dimethyl-3-oxodocosanoic acid;hydride
SMILESCCCCCCCCCCCCCCCCCCC(C)(O)C(=O)C(C)(O)C(=O)O.[Ca+2].[H-].[H-]
InChIInChI=1S/C24H46O5.Ca.2H/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23(2,28)21(25)24(3,29)22(26)27;;;/h28-29H,4-20H2,1-3H3,(H,26,27);;;/q;+2;2*-1
InChIKeyRETFBDIAYVRMNP-UHFFFAOYSA-N
XLogP5.64
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.72
LogP ≤ 55.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

2-hydroxy-2-methylheptadecanoic acid
CID 19591844
(2R)-2-hydroxy-2-methyloctadecanoic acid
CID 172684339
calcium;hydride;2-hydroxy-2-methyl-3-oxoicosanoic acid
CID 173104352
2-hydroxy-2-icosylbutanedioic acid
CID 18762279
magnesium;2,2-dimethyloctanoic acid;hydride
CID 173414745
2-heptyl-2-methylpropanedioic acid
CID 89147986
2-decyl-2-methyltetradecanoic acid
CID 611890
(2R)-2-dodecyl-2-hydroxytricosanoic acid
CID 163058779
2-hydroxy-2-pentyloctanoic acid
CID 18462834
2,2-dimethyldocosanoic acid
CID 23471202
2,3-dihexyl-2,3-dihydroxybutanedioic acid
CID 18506288
2,3-dihydroxy-2,3-dioctadecylbutanedioic acid
CID 87193003

Frequently Asked Questions

What is the IUPAC name of calcium;2,4-dihydroxy-2,4-dimethyl-3-oxodocosanoic acid;hydride?
The IUPAC name of calcium;2,4-dihydroxy-2,4-dimethyl-3-oxodocosanoic acid;hydride (CID 174546092) is calcium;2,4-dihydroxy-2,4-dimethyl-3-oxodocosanoic acid;hydride.
What is the SMILES notation for calcium;2,4-dihydroxy-2,4-dimethyl-3-oxodocosanoic acid;hydride?
The canonical SMILES for calcium;2,4-dihydroxy-2,4-dimethyl-3-oxodocosanoic acid;hydride is CCCCCCCCCCCCCCCCCCC(C)(O)C(=O)C(C)(O)C(=O)O.[Ca+2].[H-].[H-].
What is the InChIKey of calcium;2,4-dihydroxy-2,4-dimethyl-3-oxodocosanoic acid;hydride?
The InChIKey is RETFBDIAYVRMNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H46O5.Ca.2H/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23(2,28)21(25)24(3,29)22(26)27;;;/h28-29H,4-20H2,1-3H3,(H,26,27);;;/q;+2;2*-1.
What are the key properties of calcium;2,4-dihydroxy-2,4-dimethyl-3-oxodocosanoic acid;hydride?
calcium;2,4-dihydroxy-2,4-dimethyl-3-oxodocosanoic acid;hydride has a molecular weight of 456.72 g/mol, XLogP of 5.64, 20 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;2,4-dihydroxy-2,4-dimethyl-3-oxodocosanoic acid;hydride is sourced from PubChem (CID 174546092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).