aluminum;calcium;bis(octadecanoate)

C36H70AlCaO4+3 — CID 19387726

IUPACaluminum;calcium;bis(octadecanoate)
SMILESCCCCCCCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCCCCCCC(=O)[O-].[Al+3].[Ca+2]
InChIInChI=1S/2C18H36O2.Al.Ca/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;;+3;+2/p-2
InChIKeyOQOKSEDTMHAXOK-UHFFFAOYSA-L
MW634.01 g/mol
LogP9.23
Rot. Bonds32

About aluminum;calcium;bis(octadecanoate)

aluminum;calcium;bis(octadecanoate) (PubChem CID 19387726) has the molecular formula C36H70AlCaO4+3 and a molecular weight of 634.01 g/mol. Its IUPAC name is aluminum;calcium;bis(octadecanoate).

Molecular Properties

Compound Namealuminum;calcium;bis(octadecanoate)
PubChem CID19387726
Molecular FormulaC36H70AlCaO4+3
Molecular Weight634.01 g/mol
Exact Mass633.47
IUPAC Namealuminum;calcium;bis(octadecanoate)
SMILESCCCCCCCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCCCCCCC(=O)[O-].[Al+3].[Ca+2]
InChIInChI=1S/2C18H36O2.Al.Ca/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;;+3;+2/p-2
InChIKeyOQOKSEDTMHAXOK-UHFFFAOYSA-L
XLogP9.23
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds32
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.01
LogP ≤ 59.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

calcium;hexadecanoate;octadecanoate
CID 22065418
aluminum tris(dodecanoate)
CID 18764696
hexakis(hexadecanoate);molybdenum
CID 173268111
aluminum octanoate
CID 23176142
aluminum;lithium;tetrakis(octadecanoate)
CID 159733427
aluminum;zinc;pentakis(octadecanoate)
CID 157349852
dicalcium;octadecanoate;chloride
CID 161460201
calcium;cobalt(2+);tetrakis(octadecanoate)
CID 163980836
bis(octadecanoate);platinum(2+)
CID 87233709
CID 23623890
CID 23623890
octadecanoate
CID 3033836
calcium;zinc;barium(2+);hexakis(octadecanoate)
CID 173338441

Frequently Asked Questions

What is the IUPAC name of aluminum;calcium;bis(octadecanoate)?
The IUPAC name of aluminum;calcium;bis(octadecanoate) (CID 19387726) is aluminum;calcium;bis(octadecanoate).
What is the SMILES notation for aluminum;calcium;bis(octadecanoate)?
The canonical SMILES for aluminum;calcium;bis(octadecanoate) is CCCCCCCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCCCCCCC(=O)[O-].[Al+3].[Ca+2].
What is the InChIKey of aluminum;calcium;bis(octadecanoate)?
The InChIKey is OQOKSEDTMHAXOK-UHFFFAOYSA-L. The full InChI is InChI=1S/2C18H36O2.Al.Ca/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;;+3;+2/p-2.
What are the key properties of aluminum;calcium;bis(octadecanoate)?
aluminum;calcium;bis(octadecanoate) has a molecular weight of 634.01 g/mol, XLogP of 9.23, 32 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for aluminum;calcium;bis(octadecanoate) is sourced from PubChem (CID 19387726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).