iron;(Z)-octadec-9-enoate

C18H33FeO2- — CID 86605544

IUPACiron;(Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)[O-].[Fe]
InChIInChI=1S/C18H34O2.Fe/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;/h9-10H,2-8,11-17H2,1H3,(H,19,20);/p-1/b10-9-;
InChIKeyDEVYBOZJYUYBMC-KVVVOXFISA-M
MW337.31 g/mol
LogP4.77
Rot. Bonds15

About iron;(Z)-octadec-9-enoate

iron;(Z)-octadec-9-enoate (PubChem CID 86605544) has the molecular formula C18H33FeO2- and a molecular weight of 337.31 g/mol. Its IUPAC name is iron;(Z)-octadec-9-enoate.

Molecular Properties

Compound Nameiron;(Z)-octadec-9-enoate
PubChem CID86605544
Molecular FormulaC18H33FeO2-
Molecular Weight337.31 g/mol
Exact Mass337.18
IUPAC Nameiron;(Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)[O-].[Fe]
InChIInChI=1S/C18H34O2.Fe/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;/h9-10H,2-8,11-17H2,1H3,(H,19,20);/p-1/b10-9-;
InChIKeyDEVYBOZJYUYBMC-KVVVOXFISA-M
XLogP4.77
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.31
LogP ≤ 54.77
H-Bond Donors ≤ 50
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'}

Analyze iron;(Z)-octadec-9-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of iron;(Z)-octadec-9-enoate?
The IUPAC name of iron;(Z)-octadec-9-enoate (CID 86605544) is iron;(Z)-octadec-9-enoate.
What is the SMILES notation for iron;(Z)-octadec-9-enoate?
The canonical SMILES for iron;(Z)-octadec-9-enoate is CCCCCCCC/C=C\CCCCCCCC(=O)[O-].[Fe].
What is the InChIKey of iron;(Z)-octadec-9-enoate?
The InChIKey is DEVYBOZJYUYBMC-KVVVOXFISA-M. The full InChI is InChI=1S/C18H34O2.Fe/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;/h9-10H,2-8,11-17H2,1H3,(H,19,20);/p-1/b10-9-;.
What are the key properties of iron;(Z)-octadec-9-enoate?
iron;(Z)-octadec-9-enoate has a molecular weight of 337.31 g/mol, XLogP of 4.77, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for iron;(Z)-octadec-9-enoate is sourced from PubChem (CID 86605544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).