barium(2+);hydride;(9Z,12Z,15Z)-octadeca-9,12,15-trienoic acid

C18H32BaO2 — CID 173150856

IUPACbarium(2+);hydride;(9Z,12Z,15Z)-octadeca-9,12,15-trienoic acid
SMILESCC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)O.[Ba+2].[H-].[H-]
InChIInChI=1S/C18H30O2.Ba.2H/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;;;/h3-4,6-7,9-10H,2,5,8,11-17H2,1H3,(H,19,20);;;/q;+2;2*-1/b4-3-,7-6-,10-9-;;;
InChIKeyHBUADRDZGADFSB-GNMXZKENSA-N
MW417.78 g/mol
LogP5.50
Rot. Bonds13

About barium(2+);hydride;(9Z,12Z,15Z)-octadeca-9,12,15-trienoic acid

barium(2+);hydride;(9Z,12Z,15Z)-octadeca-9,12,15-trienoic acid (PubChem CID 173150856) has the molecular formula C18H32BaO2 and a molecular weight of 417.78 g/mol. Its IUPAC name is barium(2+);hydride;(9Z,12Z,15Z)-octadeca-9,12,15-trienoic acid.

Molecular Properties

Compound Namebarium(2+);hydride;(9Z,12Z,15Z)-octadeca-9,12,15-trienoic acid
PubChem CID173150856
Molecular FormulaC18H32BaO2
Molecular Weight417.78 g/mol
Exact Mass418.15
IUPAC Namebarium(2+);hydride;(9Z,12Z,15Z)-octadeca-9,12,15-trienoic acid
SMILESCC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)O.[Ba+2].[H-].[H-]
InChIInChI=1S/C18H30O2.Ba.2H/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;;;/h3-4,6-7,9-10H,2,5,8,11-17H2,1H3,(H,19,20);;;/q;+2;2*-1/b4-3-,7-6-,10-9-;;;
InChIKeyHBUADRDZGADFSB-GNMXZKENSA-N
XLogP5.50
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.78
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze barium(2+);hydride;(9Z,12Z,15Z)-octadeca-9,12,15-trienoic acid with MolForge

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Related Compounds

icosa-8,14,17-trienoic acid
CID 54189424
octacosa-10,13,16,19,22,25-hexaenoic acid
CID 75955160
henicosa-15,18-dienoic acid
CID 169277369
(12Z,15Z)-octadeca-12,15-dienoic acid
CID 5312453
(10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-10,13,16,19,22,25-hexaenoic acid
CID 52921814
(19Z,22Z,25Z,28Z,31Z)-tetratriaconta-19,22,25,28,31-pentaenoic acid
CID 14753668
(9Z,12Z,15Z,18Z)-tetracosa-9,12,15,18,21-pentaenoic acid
CID 87220855
(8Z,11Z,14Z,17Z,20Z,23Z,26Z,29Z)-dotriaconta-8,11,14,17,20,23,26,29-octaenoic acid
CID 165203838
CID 87067082
CID 87067082
(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoic acid;(7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoic acid
CID 87670467
(4Z,8Z,12Z,15Z)-octadeca-4,8,12,15-tetraenoic acid;(9E,12E,15E)-octadeca-9,12,15-trienoic acid
CID 87552029
(6Z,9Z,12Z)-octadeca-6,9,12-trienoic acid;(9Z,12Z,15Z)-octadeca-9,12,15-trienoic acid
CID 87369263

Frequently Asked Questions

What is the IUPAC name of barium(2+);hydride;(9Z,12Z,15Z)-octadeca-9,12,15-trienoic acid?
The IUPAC name of barium(2+);hydride;(9Z,12Z,15Z)-octadeca-9,12,15-trienoic acid (CID 173150856) is barium(2+);hydride;(9Z,12Z,15Z)-octadeca-9,12,15-trienoic acid.
What is the SMILES notation for barium(2+);hydride;(9Z,12Z,15Z)-octadeca-9,12,15-trienoic acid?
The canonical SMILES for barium(2+);hydride;(9Z,12Z,15Z)-octadeca-9,12,15-trienoic acid is CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)O.[Ba+2].[H-].[H-].
What is the InChIKey of barium(2+);hydride;(9Z,12Z,15Z)-octadeca-9,12,15-trienoic acid?
The InChIKey is HBUADRDZGADFSB-GNMXZKENSA-N. The full InChI is InChI=1S/C18H30O2.Ba.2H/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;;;/h3-4,6-7,9-10H,2,5,8,11-17H2,1H3,(H,19,20);;;/q;+2;2*-1/b4-3-,7-6-,10-9-;;;.
What are the key properties of barium(2+);hydride;(9Z,12Z,15Z)-octadeca-9,12,15-trienoic acid?
barium(2+);hydride;(9Z,12Z,15Z)-octadeca-9,12,15-trienoic acid has a molecular weight of 417.78 g/mol, XLogP of 5.50, 13 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for barium(2+);hydride;(9Z,12Z,15Z)-octadeca-9,12,15-trienoic acid is sourced from PubChem (CID 173150856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).