copper;sodium;(Z,12R)-12-hydroxyoctadec-9-enoate;bis(octadecanoate);octadecanoic acid

C72H139CuNaO9 — CID 173324209

IUPACcopper;sodium;(Z,12R)-12-hydroxyoctadec-9-enoate;bis(octadecanoate);octadecanoic acid
SMILESCCCCCCCCCCCCCCCCCC(=O)O.CCCCCCCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCCCCCCC(=O)[O-].CCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)[O-].[Cu+2].[Na+]
InChIInChI=1S/C18H34O3.3C18H36O2.Cu.Na/c1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)21;3*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;;/h9,12,17,19H,2-8,10-11,13-16H2,1H3,(H,20,21);3*2-17H2,1H3,(H,19,20);;/q;;;;+2;+1/p-3/b12-9-;;;;;/t17-;;;;;/m1...../s1
InChIKeyQYPZZPXRDDUESH-IVXWDCPJSA-K
MW1235.43 g/mol
LogP17.07
Rot. Bonds63

About copper;sodium;(Z,12R)-12-hydroxyoctadec-9-enoate;bis(octadecanoate);octadecanoic acid

copper;sodium;(Z,12R)-12-hydroxyoctadec-9-enoate;bis(octadecanoate);octadecanoic acid (PubChem CID 173324209) has the molecular formula C72H139CuNaO9 and a molecular weight of 1235.43 g/mol. Its IUPAC name is copper;sodium;(Z,12R)-12-hydroxyoctadec-9-enoate;bis(octadecanoate);octadecanoic acid.

Molecular Properties

Compound Namecopper;sodium;(Z,12R)-12-hydroxyoctadec-9-enoate;bis(octadecanoate);octadecanoic acid
PubChem CID173324209
Molecular FormulaC72H139CuNaO9
Molecular Weight1235.43 g/mol
Exact Mass1233.96
IUPAC Namecopper;sodium;(Z,12R)-12-hydroxyoctadec-9-enoate;bis(octadecanoate);octadecanoic acid
SMILESCCCCCCCCCCCCCCCCCC(=O)O.CCCCCCCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCCCCCCC(=O)[O-].CCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)[O-].[Cu+2].[Na+]
InChIInChI=1S/C18H34O3.3C18H36O2.Cu.Na/c1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)21;3*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;;/h9,12,17,19H,2-8,10-11,13-16H2,1H3,(H,20,21);3*2-17H2,1H3,(H,19,20);;/q;;;;+2;+1/p-3/b12-9-;;;;;/t17-;;;;;/m1...../s1
InChIKeyQYPZZPXRDDUESH-IVXWDCPJSA-K
XLogP17.07
TPSA177.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds63
Heavy Atoms83
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001235.43
LogP ≤ 517.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

sodium (Z,12R)-12-hydroxyoctadec-9-enoate
CID 23687338
strontium bis((Z,12R)-12-hydroxyoctadec-9-enoate)
CID 139794810
potassium (12R)-12-hydroxyoctadec-9-enoate
CID 57353383
12-hydroxyhenicos-14-enoic acid
CID 169277303
(Z)-12-hydroxyoctadec-9-enoic acid
CID 5282942
12-hydroxyicos-14-enoic acid
CID 169277255
(Z)-7-hydroxyoctadec-9-enoic acid
CID 101326222
potassium;(Z,12R)-12-hydroxyoctadec-9-enoate;hydrochloride
CID 140621012
aluminum;tris((Z,12R)-12-hydroxyoctadec-9-enoate);zinc
CID 173148136
(Z,12R)-12-hydroxyoctadec-9-enoic acid;silver
CID 174840171
CID 131874957
CID 131874957
azanylidynetitanium;(Z,12R)-12-hydroxyoctadec-9-enoic acid;lanthanum
CID 174971936

Frequently Asked Questions

What is the IUPAC name of copper;sodium;(Z,12R)-12-hydroxyoctadec-9-enoate;bis(octadecanoate);octadecanoic acid?
The IUPAC name of copper;sodium;(Z,12R)-12-hydroxyoctadec-9-enoate;bis(octadecanoate);octadecanoic acid (CID 173324209) is copper;sodium;(Z,12R)-12-hydroxyoctadec-9-enoate;bis(octadecanoate);octadecanoic acid.
What is the SMILES notation for copper;sodium;(Z,12R)-12-hydroxyoctadec-9-enoate;bis(octadecanoate);octadecanoic acid?
The canonical SMILES for copper;sodium;(Z,12R)-12-hydroxyoctadec-9-enoate;bis(octadecanoate);octadecanoic acid is CCCCCCCCCCCCCCCCCC(=O)O.CCCCCCCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCCCCCCC(=O)[O-].CCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)[O-].[Cu+2].[Na+].
What is the InChIKey of copper;sodium;(Z,12R)-12-hydroxyoctadec-9-enoate;bis(octadecanoate);octadecanoic acid?
The InChIKey is QYPZZPXRDDUESH-IVXWDCPJSA-K. The full InChI is InChI=1S/C18H34O3.3C18H36O2.Cu.Na/c1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)21;3*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;;/h9,12,17,19H,2-8,10-11,13-16H2,1H3,(H,20,21);3*2-17H2,1H3,(H,19,20);;/q;;;;+2;+1/p-3/b12-9-;;;;;/t17-;;;;;/m1...../s1.
What are the key properties of copper;sodium;(Z,12R)-12-hydroxyoctadec-9-enoate;bis(octadecanoate);octadecanoic acid?
copper;sodium;(Z,12R)-12-hydroxyoctadec-9-enoate;bis(octadecanoate);octadecanoic acid has a molecular weight of 1235.43 g/mol, XLogP of 17.07, 63 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for copper;sodium;(Z,12R)-12-hydroxyoctadec-9-enoate;bis(octadecanoate);octadecanoic acid is sourced from PubChem (CID 173324209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).