calcium;alumane;hydride;bis(octadecanoic acid)

C36H77AlCaO4 — CID 173321944

IUPACcalcium;alumane;hydride;bis(octadecanoic acid)
SMILESCCCCCCCCCCCCCCCCCC(=O)O.CCCCCCCCCCCCCCCCCC(=O)O.[AlH3].[Ca+2].[H-].[H-]
InChIInChI=1S/2C18H36O2.Al.Ca.5H/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;;;;;;;/h2*2-17H2,1H3,(H,19,20);;;;;;;/q;;;+2;;;;2*-1
InChIKeyCSTYNGUKDYHWJL-UHFFFAOYSA-N
MW641.07 g/mol
LogP11.33
Rot. Bonds32

About calcium;alumane;hydride;bis(octadecanoic acid)

calcium;alumane;hydride;bis(octadecanoic acid) (PubChem CID 173321944) has the molecular formula C36H77AlCaO4 and a molecular weight of 641.07 g/mol. Its IUPAC name is calcium;alumane;hydride;bis(octadecanoic acid).

Molecular Properties

Compound Namecalcium;alumane;hydride;bis(octadecanoic acid)
PubChem CID173321944
Molecular FormulaC36H77AlCaO4
Molecular Weight641.07 g/mol
Exact Mass640.53
IUPAC Namecalcium;alumane;hydride;bis(octadecanoic acid)
SMILESCCCCCCCCCCCCCCCCCC(=O)O.CCCCCCCCCCCCCCCCCC(=O)O.[AlH3].[Ca+2].[H-].[H-]
InChIInChI=1S/2C18H36O2.Al.Ca.5H/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;;;;;;;/h2*2-17H2,1H3,(H,19,20);;;;;;;/q;;;+2;;;;2*-1
InChIKeyCSTYNGUKDYHWJL-UHFFFAOYSA-N
XLogP11.33
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds32
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.07
LogP ≤ 511.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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
calcium;hydride;bis(octanoic acid)
CID 174951959
calcium;dodecanoic acid;hydride
CID 172998116
calcium;barium(2+);hydride;octadecanoic acid
CID 174423684
alumane;tridecanoic acid
CID 174847518
sodium;decanoic acid;hydride;tetradecanoic acid
CID 173314479
dimagnesium;hydride;octadecanoic acid;tetradecanoic acid
CID 174909227
barium(2+);hydride;tridecanoic acid
CID 174792677
disodium;hydride;tetradecanoic acid
CID 175149200
sodium;dodecanoic acid;hydride
CID 173060618
disodium;hydride;icosanoic acid
CID 175560905

Frequently Asked Questions

What is the IUPAC name of calcium;alumane;hydride;bis(octadecanoic acid)?
The IUPAC name of calcium;alumane;hydride;bis(octadecanoic acid) (CID 173321944) is calcium;alumane;hydride;bis(octadecanoic acid).
What is the SMILES notation for calcium;alumane;hydride;bis(octadecanoic acid)?
The canonical SMILES for calcium;alumane;hydride;bis(octadecanoic acid) is CCCCCCCCCCCCCCCCCC(=O)O.CCCCCCCCCCCCCCCCCC(=O)O.[AlH3].[Ca+2].[H-].[H-].
What is the InChIKey of calcium;alumane;hydride;bis(octadecanoic acid)?
The InChIKey is CSTYNGUKDYHWJL-UHFFFAOYSA-N. The full InChI is InChI=1S/2C18H36O2.Al.Ca.5H/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;;;;;;;/h2*2-17H2,1H3,(H,19,20);;;;;;;/q;;;+2;;;;2*-1.
What are the key properties of calcium;alumane;hydride;bis(octadecanoic acid)?
calcium;alumane;hydride;bis(octadecanoic acid) has a molecular weight of 641.07 g/mol, XLogP of 11.33, 32 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;alumane;hydride;bis(octadecanoic acid) is sourced from PubChem (CID 173321944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).