CID 175884069

C18H34BaO3Zn — CID 175884069

IUPAC—
SMILESCCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)O.[Ba].[Zn]
InChIInChI=1S/C18H34O3.Ba.Zn/c1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)21;;/h9,12,17,19H,2-8,10-11,13-16H2,1H3,(H,20,21);;/b12-9-;;/t17-;;/m1../s1
InChIKeyUXPGCBXRHKHMQQ-GKKIQAINSA-N
MW501.19 g/mol
LogP4.70
Rot. Bonds15

About CID 175884069

CID 175884069 (PubChem CID 175884069) has the molecular formula C18H34BaO3Zn and a molecular weight of 501.19 g/mol.

Molecular Properties

Compound NameCID 175884069
PubChem CID175884069
Molecular FormulaC18H34BaO3Zn
Molecular Weight501.19 g/mol
Exact Mass500.09
IUPAC Name—
SMILESCCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)O.[Ba].[Zn]
InChIInChI=1S/C18H34O3.Ba.Zn/c1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)21;;/h9,12,17,19H,2-8,10-11,13-16H2,1H3,(H,20,21);;/b12-9-;;/t17-;;/m1../s1
InChIKeyUXPGCBXRHKHMQQ-GKKIQAINSA-N
XLogP4.70
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.19
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(Z)-12-hydroxyoctadec-9-enoic acid
CID 5282942
12-hydroxyicos-14-enoic acid
CID 169277255
12-hydroxyhenicos-14-enoic acid
CID 169277303
(Z)-7-hydroxyoctadec-9-enoic acid
CID 101326222
(Z,12R)-12-hydroxyoctadec-9-enoic acid;silver
CID 174840171
CID 131874957
CID 131874957
10-hydroxytetracosa-12,15-dienoic acid
CID 169276974
16-hydroxytriaconta-18,21-dienoic acid
CID 169276960
17-hydroxytriaconta-19,22-dienoic acid
CID 169277268
15-hydroxynonacosa-17,20-dienoic acid
CID 169277174
2-hydroxyacetic acid;bis((Z)-12-hydroxyoctadec-9-enoic acid);titanium
CID 6437456
10-hydroxytricosa-12,15-dienoic acid
CID 169277481

Frequently Asked Questions

What is the IUPAC name of CID 175884069?
The IUPAC name of CID 175884069 (CID 175884069) is not available.
What is the SMILES notation for CID 175884069?
The canonical SMILES for CID 175884069 is CCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)O.[Ba].[Zn].
What is the InChIKey of CID 175884069?
The InChIKey is UXPGCBXRHKHMQQ-GKKIQAINSA-N. The full InChI is InChI=1S/C18H34O3.Ba.Zn/c1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)21;;/h9,12,17,19H,2-8,10-11,13-16H2,1H3,(H,20,21);;/b12-9-;;/t17-;;/m1../s1.
What are the key properties of CID 175884069?
CID 175884069 has a molecular weight of 501.19 g/mol, XLogP of 4.70, 15 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 175884069 is sourced from PubChem (CID 175884069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).