calcium;barium(2+);hydride;octadecanoic acid

C18H40BaCaO2 — CID 174423684

IUPACcalcium;barium(2+);hydride;octadecanoic acid
SMILESCCCCCCCCCCCCCCCCCC(=O)O.[Ba+2].[Ca+2].[H-].[H-].[H-].[H-]
InChIInChI=1S/C18H36O2.Ba.Ca.4H/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;;;;;;/h2-17H2,1H3,(H,19,20);;;;;;/q;2*+2;4*-1
InChIKeyZOTGBDYRVBKMFA-UHFFFAOYSA-N
MW465.92 g/mol
LogP6.02
Rot. Bonds16

About calcium;barium(2+);hydride;octadecanoic acid

calcium;barium(2+);hydride;octadecanoic acid (PubChem CID 174423684) has the molecular formula C18H40BaCaO2 and a molecular weight of 465.92 g/mol. Its IUPAC name is calcium;barium(2+);hydride;octadecanoic acid.

Molecular Properties

Compound Namecalcium;barium(2+);hydride;octadecanoic acid
PubChem CID174423684
Molecular FormulaC18H40BaCaO2
Molecular Weight465.92 g/mol
Exact Mass466.17
IUPAC Namecalcium;barium(2+);hydride;octadecanoic acid
SMILESCCCCCCCCCCCCCCCCCC(=O)O.[Ba+2].[Ca+2].[H-].[H-].[H-].[H-]
InChIInChI=1S/C18H36O2.Ba.Ca.4H/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;;;;;;/h2-17H2,1H3,(H,19,20);;;;;;/q;2*+2;4*-1
InChIKeyZOTGBDYRVBKMFA-UHFFFAOYSA-N
XLogP6.02
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds16
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.92
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

calcium;hydride;tritriacontanoic acid
CID 173321714
calcium;hydride;nonacosanoic acid
CID 173321722
barium(2+);hydride;tridecanoic acid
CID 174792677
calcium;hydride;bis(octanoic acid)
CID 174951959
calcium;dodecanoic acid;hydride
CID 172998116
calcium;alumane;hydride;bis(octadecanoic acid)
CID 173321944
barium(2+);hexanoic acid;hydride
CID 173175887
barium(2+);octadecanoic acid
CID 23045344
disodium;hydride;tetradecanoic acid
CID 175149200
sodium;decanoic acid;hydride;tetradecanoic acid
CID 173314479
dimagnesium;hydride;octadecanoic acid;tetradecanoic acid
CID 174909227
decamagnesium;hydride;bis(octadecanoic acid)
CID 173211528

Frequently Asked Questions

What is the IUPAC name of calcium;barium(2+);hydride;octadecanoic acid?
The IUPAC name of calcium;barium(2+);hydride;octadecanoic acid (CID 174423684) is calcium;barium(2+);hydride;octadecanoic acid.
What is the SMILES notation for calcium;barium(2+);hydride;octadecanoic acid?
The canonical SMILES for calcium;barium(2+);hydride;octadecanoic acid is CCCCCCCCCCCCCCCCCC(=O)O.[Ba+2].[Ca+2].[H-].[H-].[H-].[H-].
What is the InChIKey of calcium;barium(2+);hydride;octadecanoic acid?
The InChIKey is ZOTGBDYRVBKMFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36O2.Ba.Ca.4H/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;;;;;;/h2-17H2,1H3,(H,19,20);;;;;;/q;2*+2;4*-1.
What are the key properties of calcium;barium(2+);hydride;octadecanoic acid?
calcium;barium(2+);hydride;octadecanoic acid has a molecular weight of 465.92 g/mol, XLogP of 6.02, 16 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;barium(2+);hydride;octadecanoic acid is sourced from PubChem (CID 174423684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).