calcium;2-(2-decyl-2-methyldodecyl)propanedioic acid;hydride

C26H52CaO4 — CID 174968730

IUPACcalcium;2-(2-decyl-2-methyldodecyl)propanedioic acid;hydride
SMILESCCCCCCCCCCC(C)(CCCCCCCCCC)CC(C(=O)O)C(=O)O.[Ca+2].[H-].[H-]
InChIInChI=1S/C26H50O4.Ca.2H/c1-4-6-8-10-12-14-16-18-20-26(3,22-23(24(27)28)25(29)30)21-19-17-15-13-11-9-7-5-2;;;/h23H,4-22H2,1-3H3,(H,27,28)(H,29,30);;;/q;+2;2*-1
InChIKeyCWNMIPDGMAWFAD-UHFFFAOYSA-N
MW468.78 g/mol
LogP8.07
Rot. Bonds22

About calcium;2-(2-decyl-2-methyldodecyl)propanedioic acid;hydride

calcium;2-(2-decyl-2-methyldodecyl)propanedioic acid;hydride (PubChem CID 174968730) has the molecular formula C26H52CaO4 and a molecular weight of 468.78 g/mol. Its IUPAC name is calcium;2-(2-decyl-2-methyldodecyl)propanedioic acid;hydride.

Molecular Properties

Compound Namecalcium;2-(2-decyl-2-methyldodecyl)propanedioic acid;hydride
PubChem CID174968730
Molecular FormulaC26H52CaO4
Molecular Weight468.78 g/mol
Exact Mass468.35
IUPAC Namecalcium;2-(2-decyl-2-methyldodecyl)propanedioic acid;hydride
SMILESCCCCCCCCCCC(C)(CCCCCCCCCC)CC(C(=O)O)C(=O)O.[Ca+2].[H-].[H-]
InChIInChI=1S/C26H50O4.Ca.2H/c1-4-6-8-10-12-14-16-18-20-26(3,22-23(24(27)28)25(29)30)21-19-17-15-13-11-9-7-5-2;;;/h23H,4-22H2,1-3H3,(H,27,28)(H,29,30);;;/q;+2;2*-1
InChIKeyCWNMIPDGMAWFAD-UHFFFAOYSA-N
XLogP8.07
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds22
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.78
LogP ≤ 58.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-tert-butyl-2-decylpropanedioic acid
CID 139411114
calcium;2-dodecylpropanedioic acid;hydride
CID 174967778
2-(2-methyltridecan-2-yl)propanedioic acid
CID 88734805
2-benzyl-4-hexyl-4-methyldodecanoic acid
CID 150055079
11-methyl-11-nonylhenicosane
CID 19690388
13-methyl-13-octylhentriacontane
CID 173152457
4-hexyl-4-methylundecane-1,2-diol
CID 139372551
4-butyl-4-methylundecanoic acid
CID 134441249
2-hydroxy-2-methylheptadecanoic acid
CID 19591844
(2R)-2-hydroxy-2-methyloctadecanoic acid
CID 172684339
17-methyl-17,19-di(tetradecyl)pentatriacontane
CID 91342880
magnesium;2,2-dimethyloctanoic acid;hydride
CID 173414745

Frequently Asked Questions

What is the IUPAC name of calcium;2-(2-decyl-2-methyldodecyl)propanedioic acid;hydride?
The IUPAC name of calcium;2-(2-decyl-2-methyldodecyl)propanedioic acid;hydride (CID 174968730) is calcium;2-(2-decyl-2-methyldodecyl)propanedioic acid;hydride.
What is the SMILES notation for calcium;2-(2-decyl-2-methyldodecyl)propanedioic acid;hydride?
The canonical SMILES for calcium;2-(2-decyl-2-methyldodecyl)propanedioic acid;hydride is CCCCCCCCCCC(C)(CCCCCCCCCC)CC(C(=O)O)C(=O)O.[Ca+2].[H-].[H-].
What is the InChIKey of calcium;2-(2-decyl-2-methyldodecyl)propanedioic acid;hydride?
The InChIKey is CWNMIPDGMAWFAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H50O4.Ca.2H/c1-4-6-8-10-12-14-16-18-20-26(3,22-23(24(27)28)25(29)30)21-19-17-15-13-11-9-7-5-2;;;/h23H,4-22H2,1-3H3,(H,27,28)(H,29,30);;;/q;+2;2*-1.
What are the key properties of calcium;2-(2-decyl-2-methyldodecyl)propanedioic acid;hydride?
calcium;2-(2-decyl-2-methyldodecyl)propanedioic acid;hydride has a molecular weight of 468.78 g/mol, XLogP of 8.07, 22 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;2-(2-decyl-2-methyldodecyl)propanedioic acid;hydride is sourced from PubChem (CID 174968730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).