calcium;cobalt(2+);tetrakis(octadecanoate)

C72H140CaCoO8 — CID 163980836

IUPACcalcium;cobalt(2+);tetrakis(octadecanoate)
SMILESCCCCCCCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCCCCCCC(=O)[O-].[Ca+2].[Co+2]
InChIInChI=1S/4C18H36O2.Ca.Co/c4*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;;/h4*2-17H2,1H3,(H,19,20);;/q;;;;2*+2/p-4
InChIKeySYFURGCMPDECDI-UHFFFAOYSA-J
MW1232.91 g/mol
LogP19.61
Rot. Bonds64

About calcium;cobalt(2+);tetrakis(octadecanoate)

calcium;cobalt(2+);tetrakis(octadecanoate) (PubChem CID 163980836) has the molecular formula C72H140CaCoO8 and a molecular weight of 1232.91 g/mol. Its IUPAC name is calcium;cobalt(2+);tetrakis(octadecanoate).

Molecular Properties

Compound Namecalcium;cobalt(2+);tetrakis(octadecanoate)
PubChem CID163980836
Molecular FormulaC72H140CaCoO8
Molecular Weight1232.91 g/mol
Exact Mass1231.95
IUPAC Namecalcium;cobalt(2+);tetrakis(octadecanoate)
SMILESCCCCCCCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCCCCCCC(=O)[O-].[Ca+2].[Co+2]
InChIInChI=1S/4C18H36O2.Ca.Co/c4*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;;/h4*2-17H2,1H3,(H,19,20);;/q;;;;2*+2/p-4
InChIKeySYFURGCMPDECDI-UHFFFAOYSA-J
XLogP19.61
TPSA160.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds64
Heavy Atoms82
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001232.91
LogP ≤ 519.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

tetrakis(cobalt(2+));octakis(decanoate)
CID 22485854
calcium;hexadecanoate;octadecanoate
CID 22065418
cobalt(2+);bis(heptanoate)
CID 14298657
hexakis(hexadecanoate);molybdenum
CID 173268111
zinc;cobalt(2+);bis(octadecanoate)
CID 159850249
dicalcium;octadecanoate;chloride
CID 161460201
aluminum;calcium;bis(octadecanoate)
CID 19387726
bis(octadecanoate);platinum(2+)
CID 87233709
CID 23623890
CID 23623890
octadecanoate
CID 3033836
calcium;zinc;barium(2+);hexakis(octadecanoate)
CID 173338441
calcium;tris(octadecanoate);oxostibanylium
CID 163476687

Frequently Asked Questions

What is the IUPAC name of calcium;cobalt(2+);tetrakis(octadecanoate)?
The IUPAC name of calcium;cobalt(2+);tetrakis(octadecanoate) (CID 163980836) is calcium;cobalt(2+);tetrakis(octadecanoate).
What is the SMILES notation for calcium;cobalt(2+);tetrakis(octadecanoate)?
The canonical SMILES for calcium;cobalt(2+);tetrakis(octadecanoate) is CCCCCCCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCCCCCCC(=O)[O-].[Ca+2].[Co+2].
What is the InChIKey of calcium;cobalt(2+);tetrakis(octadecanoate)?
The InChIKey is SYFURGCMPDECDI-UHFFFAOYSA-J. The full InChI is InChI=1S/4C18H36O2.Ca.Co/c4*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;;/h4*2-17H2,1H3,(H,19,20);;/q;;;;2*+2/p-4.
What are the key properties of calcium;cobalt(2+);tetrakis(octadecanoate)?
calcium;cobalt(2+);tetrakis(octadecanoate) has a molecular weight of 1232.91 g/mol, XLogP of 19.61, 64 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;cobalt(2+);tetrakis(octadecanoate) is sourced from PubChem (CID 163980836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).