calcium;bis(octadecanoate);bis(octadecanoic acid);hydrate

C72H144CaO9 — CID 174978246

IUPACcalcium;bis(octadecanoate);bis(octadecanoic acid);hydrate
SMILESCCCCCCCCCCCCCCCCCC(=O)O.CCCCCCCCCCCCCCCCCC(=O)O.CCCCCCCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCCCCCCC(=O)[O-].O.[Ca+2]
InChIInChI=1S/4C18H36O2.Ca.H2O/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);;1H2/q;;;;+2;/p-2
InChIKeyMHDCGQQTYQLUEF-UHFFFAOYSA-L
MW1194.01 g/mol
LogP21.46
Rot. Bonds64

About calcium;bis(octadecanoate);bis(octadecanoic acid);hydrate

calcium;bis(octadecanoate);bis(octadecanoic acid);hydrate (PubChem CID 174978246) has the molecular formula C72H144CaO9 and a molecular weight of 1194.01 g/mol. Its IUPAC name is calcium;bis(octadecanoate);bis(octadecanoic acid);hydrate.

Molecular Properties

Compound Namecalcium;bis(octadecanoate);bis(octadecanoic acid);hydrate
PubChem CID174978246
Molecular FormulaC72H144CaO9
Molecular Weight1194.01 g/mol
Exact Mass1193.04
IUPAC Namecalcium;bis(octadecanoate);bis(octadecanoic acid);hydrate
SMILESCCCCCCCCCCCCCCCCCC(=O)O.CCCCCCCCCCCCCCCCCC(=O)O.CCCCCCCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCCCCCCC(=O)[O-].O.[Ca+2]
InChIInChI=1S/4C18H36O2.Ca.H2O/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);;1H2/q;;;;+2;/p-2
InChIKeyMHDCGQQTYQLUEF-UHFFFAOYSA-L
XLogP21.46
TPSA186.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds64
Heavy Atoms82
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001194.01
LogP ≤ 521.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

dimagnesium;tetrakis(octadecanoate);hexakis(octadecanoic acid)
CID 173319614
strontium;bis(octadecanoate);octadecanoic acid
CID 159373393
sodium;docosanoic acid;octadecanoate
CID 174660155
magnesium;bis(octadecanoate);octadecanoic acid
CID 158576428
sodium;decanoic acid;dodecanoate
CID 159389890
sodium;hexadecanoate;hexadecanoic acid
CID 159365282
disodium;decanoic acid;bis(octanoate)
CID 158676910
disilver;octadecanoic acid;pentanedioate
CID 23440543
potassium;hexanoate;hexanoic acid
CID 175726310
aluminum;tris(hexanoate);nonadecakis(hexanoic acid)
CID 175347861
calcium;nonadecanoic acid;carbonate
CID 174780651
calcium;hexadecanoate;octadecanoate
CID 22065418

Frequently Asked Questions

What is the IUPAC name of calcium;bis(octadecanoate);bis(octadecanoic acid);hydrate?
The IUPAC name of calcium;bis(octadecanoate);bis(octadecanoic acid);hydrate (CID 174978246) is calcium;bis(octadecanoate);bis(octadecanoic acid);hydrate.
What is the SMILES notation for calcium;bis(octadecanoate);bis(octadecanoic acid);hydrate?
The canonical SMILES for calcium;bis(octadecanoate);bis(octadecanoic acid);hydrate is CCCCCCCCCCCCCCCCCC(=O)O.CCCCCCCCCCCCCCCCCC(=O)O.CCCCCCCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCCCCCCC(=O)[O-].O.[Ca+2].
What is the InChIKey of calcium;bis(octadecanoate);bis(octadecanoic acid);hydrate?
The InChIKey is MHDCGQQTYQLUEF-UHFFFAOYSA-L. The full InChI is InChI=1S/4C18H36O2.Ca.H2O/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);;1H2/q;;;;+2;/p-2.
What are the key properties of calcium;bis(octadecanoate);bis(octadecanoic acid);hydrate?
calcium;bis(octadecanoate);bis(octadecanoic acid);hydrate has a molecular weight of 1194.01 g/mol, XLogP of 21.46, 64 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;bis(octadecanoate);bis(octadecanoic acid);hydrate is sourced from PubChem (CID 174978246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).