bis(octadec-12-enoic acid);zinc

C36H68O4Zn — CID 172555668

IUPACbis(octadec-12-enoic acid);zinc
SMILESCCCCCC=CCCCCCCCCCCC(=O)O.CCCCCC=CCCCCCCCCCCC(=O)O.[Zn]
InChIInChI=1S/2C18H34O2.Zn/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;/h2*6-7H,2-5,8-17H2,1H3,(H,19,20);
InChIKeyRMCQIUMRXYBDEX-UHFFFAOYSA-N
MW630.33 g/mol
LogP12.21
Rot. Bonds30

About bis(octadec-12-enoic acid);zinc

bis(octadec-12-enoic acid);zinc (PubChem CID 172555668) has the molecular formula C36H68O4Zn and a molecular weight of 630.33 g/mol. Its IUPAC name is bis(octadec-12-enoic acid);zinc.

Molecular Properties

Compound Namebis(octadec-12-enoic acid);zinc
PubChem CID172555668
Molecular FormulaC36H68O4Zn
Molecular Weight630.33 g/mol
Exact Mass628.44
IUPAC Namebis(octadec-12-enoic acid);zinc
SMILESCCCCCC=CCCCCCCCCCCC(=O)O.CCCCCC=CCCCCCCCCCCC(=O)O.[Zn]
InChIInChI=1S/2C18H34O2.Zn/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;/h2*6-7H,2-5,8-17H2,1H3,(H,19,20);
InChIKeyRMCQIUMRXYBDEX-UHFFFAOYSA-N
XLogP12.21
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds30
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.33
LogP ≤ 512.21
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

bis(hexadec-8-enoic acid);zinc
CID 172555663
octadec-9-enoic acid;zinc
CID 76541114
docos-13-enoic acid
CID 173024393
nonacos-6-enoic acid
CID 169277319
octadecanoic acid;bis((Z)-octadec-9-enoic acid)
CID 88752533
triacont-6-enoic acid
CID 169276816
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

Frequently Asked Questions

What is the IUPAC name of bis(octadec-12-enoic acid);zinc?
The IUPAC name of bis(octadec-12-enoic acid);zinc (CID 172555668) is bis(octadec-12-enoic acid);zinc.
What is the SMILES notation for bis(octadec-12-enoic acid);zinc?
The canonical SMILES for bis(octadec-12-enoic acid);zinc is CCCCCC=CCCCCCCCCCCC(=O)O.CCCCCC=CCCCCCCCCCCC(=O)O.[Zn].
What is the InChIKey of bis(octadec-12-enoic acid);zinc?
The InChIKey is RMCQIUMRXYBDEX-UHFFFAOYSA-N. The full InChI is InChI=1S/2C18H34O2.Zn/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;/h2*6-7H,2-5,8-17H2,1H3,(H,19,20);.
What are the key properties of bis(octadec-12-enoic acid);zinc?
bis(octadec-12-enoic acid);zinc has a molecular weight of 630.33 g/mol, XLogP of 12.21, 30 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bis(octadec-12-enoic acid);zinc is sourced from PubChem (CID 172555668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).