calcium;hexadecanoate;octadecanoate

C34H66CaO4 — CID 22065418

IUPACcalcium;hexadecanoate;octadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCCCCCCC(=O)[O-].[Ca+2]
InChIInChI=1S/C18H36O2.C16H32O2.Ca/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18;/h2-17H2,1H3,(H,19,20);2-15H2,1H3,(H,17,18);/q;;+2/p-2
InChIKeyLYRUDHAIFVJRAP-UHFFFAOYSA-L
MW578.98 g/mol
LogP8.83
Rot. Bonds30

About calcium;hexadecanoate;octadecanoate

calcium;hexadecanoate;octadecanoate (PubChem CID 22065418) has the molecular formula C34H66CaO4 and a molecular weight of 578.98 g/mol. Its IUPAC name is calcium;hexadecanoate;octadecanoate.

Molecular Properties

Compound Namecalcium;hexadecanoate;octadecanoate
PubChem CID22065418
Molecular FormulaC34H66CaO4
Molecular Weight578.98 g/mol
Exact Mass578.46
IUPAC Namecalcium;hexadecanoate;octadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCCCCCCC(=O)[O-].[Ca+2]
InChIInChI=1S/C18H36O2.C16H32O2.Ca/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18;/h2-17H2,1H3,(H,19,20);2-15H2,1H3,(H,17,18);/q;;+2/p-2
InChIKeyLYRUDHAIFVJRAP-UHFFFAOYSA-L
XLogP8.83
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds30
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.98
LogP ≤ 58.83
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

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CID 163980836
aluminum;calcium;bis(octadecanoate)
CID 19387726
CID 23623890
CID 23623890
octadecanoate
CID 3033836
bis(octadecanoate);platinum(2+)
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calcium;tris(octadecanoate);oxostibanylium
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calcium;zinc;barium(2+);hexakis(octadecanoate)
CID 173338441
manganese(2+);bis(tricosanoate)
CID 100951425
dimagnesium;octadecanoate
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magnesium;docosanoate;octadecanoate
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Frequently Asked Questions

What is the IUPAC name of calcium;hexadecanoate;octadecanoate?
The IUPAC name of calcium;hexadecanoate;octadecanoate (CID 22065418) is calcium;hexadecanoate;octadecanoate.
What is the SMILES notation for calcium;hexadecanoate;octadecanoate?
The canonical SMILES for calcium;hexadecanoate;octadecanoate is CCCCCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCCCCCCC(=O)[O-].[Ca+2].
What is the InChIKey of calcium;hexadecanoate;octadecanoate?
The InChIKey is LYRUDHAIFVJRAP-UHFFFAOYSA-L. The full InChI is InChI=1S/C18H36O2.C16H32O2.Ca/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18;/h2-17H2,1H3,(H,19,20);2-15H2,1H3,(H,17,18);/q;;+2/p-2.
What are the key properties of calcium;hexadecanoate;octadecanoate?
calcium;hexadecanoate;octadecanoate has a molecular weight of 578.98 g/mol, XLogP of 8.83, 30 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;hexadecanoate;octadecanoate is sourced from PubChem (CID 22065418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).