iron;(Z)-octadec-13-enoic acid

C18H34FeO2 — CID 175306655

IUPACiron;(Z)-octadec-13-enoic acid
SMILESCCCC/C=C\CCCCCCCCCCCC(=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;/h5-6H,2-4,7-17H2,1H3,(H,19,20);/b6-5-;
InChIKeyLPEHPUUAEAASJM-YSMBQZINSA-N
MW338.31 g/mol
LogP6.11
Rot. Bonds15

About iron;(Z)-octadec-13-enoic acid

iron;(Z)-octadec-13-enoic acid (PubChem CID 175306655) has the molecular formula C18H34FeO2 and a molecular weight of 338.31 g/mol. Its IUPAC name is iron;(Z)-octadec-13-enoic acid.

Molecular Properties

Compound Nameiron;(Z)-octadec-13-enoic acid
PubChem CID175306655
Molecular FormulaC18H34FeO2
Molecular Weight338.31 g/mol
Exact Mass338.19
IUPAC Nameiron;(Z)-octadec-13-enoic acid
SMILESCCCC/C=C\CCCCCCCCCCCC(=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;/h5-6H,2-4,7-17H2,1H3,(H,19,20);/b6-5-;
InChIKeyLPEHPUUAEAASJM-YSMBQZINSA-N
XLogP6.11
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds15
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.31
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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

(E)-tetradec-9-enoic acid
CID 5312402
(E)-hexadec-11-enoic acid
CID 5312413
(E)-tricos-18-enoic acid
CID 20847589
(E)-nonadec-14-enoic acid
CID 101410255
praseodymium;(Z)-tetradec-9-enoic acid
CID 155169102
nickel;bis((Z)-tetradec-9-enoic acid)
CID 155704204
erbium;(Z)-tetradec-9-enoic acid
CID 155169208
lanthanum;tris((Z)-tetradec-9-enoic acid)
CID 155704268
dysprosium;tris((Z)-tetradec-9-enoic acid)
CID 155704207
tetradecanoic acid;tetradec-9-enoic acid
CID 162088286
cobalt;iron;(Z)-octadec-9-enoic acid
CID 87212022
lithium;hydride;tetradec-9-enoic acid
CID 173353076

Frequently Asked Questions

What is the IUPAC name of iron;(Z)-octadec-13-enoic acid?
The IUPAC name of iron;(Z)-octadec-13-enoic acid (CID 175306655) is iron;(Z)-octadec-13-enoic acid.
What is the SMILES notation for iron;(Z)-octadec-13-enoic acid?
The canonical SMILES for iron;(Z)-octadec-13-enoic acid is CCCC/C=C\CCCCCCCCCCCC(=O)O.[Fe].
What is the InChIKey of iron;(Z)-octadec-13-enoic acid?
The InChIKey is LPEHPUUAEAASJM-YSMBQZINSA-N. 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;/h5-6H,2-4,7-17H2,1H3,(H,19,20);/b6-5-;.
What are the key properties of iron;(Z)-octadec-13-enoic acid?
iron;(Z)-octadec-13-enoic acid has a molecular weight of 338.31 g/mol, XLogP of 6.11, 15 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for iron;(Z)-octadec-13-enoic acid is sourced from PubChem (CID 175306655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).