dipotassium;(Z)-octadec-9-enoic acid;oxalate

C20H34K2O6 — CID 173439373

IUPACdipotassium;(Z)-octadec-9-enoic acid;oxalate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)O.O=C([O-])C(=O)[O-].[K+].[K+]
InChIInChI=1S/C18H34O2.C2H2O4.2K/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;3-1(4)2(5)6;;/h9-10H,2-8,11-17H2,1H3,(H,19,20);(H,3,4)(H,5,6);;/q;;2*+1/p-2/b10-9-;;;
InChIKeyPMPNFOURDKITNR-BZKIHGKGSA-L
MW448.68 g/mol
LogP-3.40
Rot. Bonds15

About dipotassium;(Z)-octadec-9-enoic acid;oxalate

dipotassium;(Z)-octadec-9-enoic acid;oxalate (PubChem CID 173439373) has the molecular formula C20H34K2O6 and a molecular weight of 448.68 g/mol. Its IUPAC name is dipotassium;(Z)-octadec-9-enoic acid;oxalate.

Molecular Properties

Compound Namedipotassium;(Z)-octadec-9-enoic acid;oxalate
PubChem CID173439373
Molecular FormulaC20H34K2O6
Molecular Weight448.68 g/mol
Exact Mass448.16
IUPAC Namedipotassium;(Z)-octadec-9-enoic acid;oxalate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)O.O=C([O-])C(=O)[O-].[K+].[K+]
InChIInChI=1S/C18H34O2.C2H2O4.2K/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;3-1(4)2(5)6;;/h9-10H,2-8,11-17H2,1H3,(H,19,20);(H,3,4)(H,5,6);;/q;;2*+1/p-2/b10-9-;;;
InChIKeyPMPNFOURDKITNR-BZKIHGKGSA-L
XLogP-3.40
TPSA117.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.68
LogP ≤ 5-3.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

potassium;hydride;(Z)-tetracos-15-enoic acid
CID 174974374
docos-13-enoic acid
CID 173024393
nonacos-6-enoic acid
CID 169277319
octadecanoic acid;bis((Z)-octadec-9-enoic acid)
CID 88752533
(E)-hexadec-8-enoic acid
CID 6430788
hexadec-9-enoic acid;(Z)-hexadec-9-enoic acid
CID 87100136
(Z)-hexadec-9-enoic acid;octadecanoic acid;(Z)-octadec-9-enoic acid
CID 157299242
octadecane;octadec-9-enoic acid
CID 158603673
decanoic acid;octadec-9-enoic acid
CID 173212255
(Z)-pentadec-6-enoic acid
CID 13128939
(Z)-(1613C)hexadec-9-enoic acid
CID 171379046
(E)-nonadec-7-enoic acid
CID 5312514

Frequently Asked Questions

What is the IUPAC name of dipotassium;(Z)-octadec-9-enoic acid;oxalate?
The IUPAC name of dipotassium;(Z)-octadec-9-enoic acid;oxalate (CID 173439373) is dipotassium;(Z)-octadec-9-enoic acid;oxalate.
What is the SMILES notation for dipotassium;(Z)-octadec-9-enoic acid;oxalate?
The canonical SMILES for dipotassium;(Z)-octadec-9-enoic acid;oxalate is CCCCCCCC/C=C\CCCCCCCC(=O)O.O=C([O-])C(=O)[O-].[K+].[K+].
What is the InChIKey of dipotassium;(Z)-octadec-9-enoic acid;oxalate?
The InChIKey is PMPNFOURDKITNR-BZKIHGKGSA-L. The full InChI is InChI=1S/C18H34O2.C2H2O4.2K/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;3-1(4)2(5)6;;/h9-10H,2-8,11-17H2,1H3,(H,19,20);(H,3,4)(H,5,6);;/q;;2*+1/p-2/b10-9-;;;.
What are the key properties of dipotassium;(Z)-octadec-9-enoic acid;oxalate?
dipotassium;(Z)-octadec-9-enoic acid;oxalate has a molecular weight of 448.68 g/mol, XLogP of -3.40, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dipotassium;(Z)-octadec-9-enoic acid;oxalate is sourced from PubChem (CID 173439373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).