calcium;2-dodecylpropanedioic acid;hydride

C15H30CaO4 — CID 174967778

IUPACcalcium;2-dodecylpropanedioic acid;hydride
SMILESCCCCCCCCCCCCC(C(=O)O)C(=O)O.[Ca+2].[H-].[H-]
InChIInChI=1S/C15H28O4.Ca.2H/c1-2-3-4-5-6-7-8-9-10-11-12-13(14(16)17)15(18)19;;;/h13H,2-12H2,1H3,(H,16,17)(H,18,19);;;/q;+2;2*-1
InChIKeyZQVABJQJIABPPG-UHFFFAOYSA-N
MW314.48 g/mol
LogP3.93
Rot. Bonds13

About calcium;2-dodecylpropanedioic acid;hydride

calcium;2-dodecylpropanedioic acid;hydride (PubChem CID 174967778) has the molecular formula C15H30CaO4 and a molecular weight of 314.48 g/mol. Its IUPAC name is calcium;2-dodecylpropanedioic acid;hydride.

Molecular Properties

Compound Namecalcium;2-dodecylpropanedioic acid;hydride
PubChem CID174967778
Molecular FormulaC15H30CaO4
Molecular Weight314.48 g/mol
Exact Mass314.18
IUPAC Namecalcium;2-dodecylpropanedioic acid;hydride
SMILESCCCCCCCCCCCCC(C(=O)O)C(=O)O.[Ca+2].[H-].[H-]
InChIInChI=1S/C15H28O4.Ca.2H/c1-2-3-4-5-6-7-8-9-10-11-12-13(14(16)17)15(18)19;;;/h13H,2-12H2,1H3,(H,16,17)(H,18,19);;;/q;+2;2*-1
InChIKeyZQVABJQJIABPPG-UHFFFAOYSA-N
XLogP3.93
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.48
LogP ≤ 53.93
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-decylpropanedioic acid;hydride
CID 174968780
2-nonacosylpropanedioic acid
CID 19851286
2-octylpropanedioic acid
CID 12972
2-icosylpropanedioic acid
CID 11582738
2-(6-ethylpentadecyl)propanedioic acid
CID 87568390
2-decylpropanedioic acid;ethane-1,2-diol
CID 174702974
2-(8-nonyl-9-octyloctadecyl)propanedioic acid
CID 142769459
magnesium;2-butylpropanedioic acid;hydride
CID 174337936
trilithium;2-octylpropanedioic acid;borate
CID 175907806
dodecanedioic acid;2-undecylpropanedioic acid
CID 160978167
2-octylpropanedioic acid;undecanedioic acid
CID 159177053
2-[(Z)-hexadec-7-enyl]propanedioic acid
CID 87263289

Frequently Asked Questions

What is the IUPAC name of calcium;2-dodecylpropanedioic acid;hydride?
The IUPAC name of calcium;2-dodecylpropanedioic acid;hydride (CID 174967778) is calcium;2-dodecylpropanedioic acid;hydride.
What is the SMILES notation for calcium;2-dodecylpropanedioic acid;hydride?
The canonical SMILES for calcium;2-dodecylpropanedioic acid;hydride is CCCCCCCCCCCCC(C(=O)O)C(=O)O.[Ca+2].[H-].[H-].
What is the InChIKey of calcium;2-dodecylpropanedioic acid;hydride?
The InChIKey is ZQVABJQJIABPPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28O4.Ca.2H/c1-2-3-4-5-6-7-8-9-10-11-12-13(14(16)17)15(18)19;;;/h13H,2-12H2,1H3,(H,16,17)(H,18,19);;;/q;+2;2*-1.
What are the key properties of calcium;2-dodecylpropanedioic acid;hydride?
calcium;2-dodecylpropanedioic acid;hydride has a molecular weight of 314.48 g/mol, XLogP of 3.93, 13 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;2-dodecylpropanedioic acid;hydride is sourced from PubChem (CID 174967778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).