calcium;2-dodecyl-2-heptylpropanedioic acid;hydride

C22H44CaO4 — CID 174968518

IUPACcalcium;2-dodecyl-2-heptylpropanedioic acid;hydride
SMILESCCCCCCCCCCCCC(CCCCCCC)(C(=O)O)C(=O)O.[Ca+2].[H-].[H-]
InChIInChI=1S/C22H42O4.Ca.2H/c1-3-5-7-9-10-11-12-13-15-17-19-22(20(23)24,21(25)26)18-16-14-8-6-4-2;;;/h3-19H2,1-2H3,(H,23,24)(H,25,26);;;/q;+2;2*-1
InChIKeyUNBQAFHQGYLFFC-UHFFFAOYSA-N
MW412.67 g/mol
LogP6.66
Rot. Bonds19

About calcium;2-dodecyl-2-heptylpropanedioic acid;hydride

calcium;2-dodecyl-2-heptylpropanedioic acid;hydride (PubChem CID 174968518) has the molecular formula C22H44CaO4 and a molecular weight of 412.67 g/mol. Its IUPAC name is calcium;2-dodecyl-2-heptylpropanedioic acid;hydride.

Molecular Properties

Compound Namecalcium;2-dodecyl-2-heptylpropanedioic acid;hydride
PubChem CID174968518
Molecular FormulaC22H44CaO4
Molecular Weight412.67 g/mol
Exact Mass412.29
IUPAC Namecalcium;2-dodecyl-2-heptylpropanedioic acid;hydride
SMILESCCCCCCCCCCCCC(CCCCCCC)(C(=O)O)C(=O)O.[Ca+2].[H-].[H-]
InChIInChI=1S/C22H42O4.Ca.2H/c1-3-5-7-9-10-11-12-13-15-17-19-22(20(23)24,21(25)26)18-16-14-8-6-4-2;;;/h3-19H2,1-2H3,(H,23,24)(H,25,26);;;/q;+2;2*-1
InChIKeyUNBQAFHQGYLFFC-UHFFFAOYSA-N
XLogP6.66
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.67
LogP ≤ 56.66
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

magnesium;2-decyl-2-dodecylpropanedioic acid;hydride
CID 174968666
barium(2+);2-dodecyl-2-hexylpropanedioic acid;hydride
CID 174968898
tridecane-1,3,3-tricarboxylic acid
CID 154094669
nonadecane-1,3,3-tricarboxylic acid
CID 19100519
carbon dioxide;2,2-di(undecyl)propanedioic acid;docosane-1,11,11-tricarboxylic acid;tricosanoic acid
CID 167695436
2-dodecyl-2-(3-phenylpropyl)propanedioic acid
CID 139782878
2-hydroxy-2-methylheptadecanoic acid
CID 19591844
2,9-dihexyl-2,9-dioctyldecanedioic acid
CID 172763339
octadecane-1,1,1-tricarboxylic acid
CID 57231234
(2R)-2-hydroxy-2-methyloctadecanoic acid
CID 172684339
2-dodecyl-2-octyltetradecanoic acid
CID 24889792
2,2-dihexyldecanoic acid
CID 57072933

Frequently Asked Questions

What is the IUPAC name of calcium;2-dodecyl-2-heptylpropanedioic acid;hydride?
The IUPAC name of calcium;2-dodecyl-2-heptylpropanedioic acid;hydride (CID 174968518) is calcium;2-dodecyl-2-heptylpropanedioic acid;hydride.
What is the SMILES notation for calcium;2-dodecyl-2-heptylpropanedioic acid;hydride?
The canonical SMILES for calcium;2-dodecyl-2-heptylpropanedioic acid;hydride is CCCCCCCCCCCCC(CCCCCCC)(C(=O)O)C(=O)O.[Ca+2].[H-].[H-].
What is the InChIKey of calcium;2-dodecyl-2-heptylpropanedioic acid;hydride?
The InChIKey is UNBQAFHQGYLFFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H42O4.Ca.2H/c1-3-5-7-9-10-11-12-13-15-17-19-22(20(23)24,21(25)26)18-16-14-8-6-4-2;;;/h3-19H2,1-2H3,(H,23,24)(H,25,26);;;/q;+2;2*-1.
What are the key properties of calcium;2-dodecyl-2-heptylpropanedioic acid;hydride?
calcium;2-dodecyl-2-heptylpropanedioic acid;hydride has a molecular weight of 412.67 g/mol, XLogP of 6.66, 19 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;2-dodecyl-2-heptylpropanedioic acid;hydride is sourced from PubChem (CID 174968518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).