iron;(E)-oct-2-enoic acid

C8H14FeO2 — CID 89456364

IUPACiron;(E)-oct-2-enoic acid
SMILESCCCCC/C=C/C(=O)O.[Fe]
InChIInChI=1S/C8H14O2.Fe/c1-2-3-4-5-6-7-8(9)10;/h6-7H,2-5H2,1H3,(H,9,10);/b7-6+;
InChIKeyFWPLKOSVWRJODU-UHDJGPCESA-N
MW198.04 g/mol
LogP2.20
Rot. Bonds5

About iron;(E)-oct-2-enoic acid

iron;(E)-oct-2-enoic acid (PubChem CID 89456364) has the molecular formula C8H14FeO2 and a molecular weight of 198.04 g/mol. Its IUPAC name is iron;(E)-oct-2-enoic acid.

Molecular Properties

Compound Nameiron;(E)-oct-2-enoic acid
PubChem CID89456364
Molecular FormulaC8H14FeO2
Molecular Weight198.04 g/mol
Exact Mass198.03
IUPAC Nameiron;(E)-oct-2-enoic acid
SMILESCCCCC/C=C/C(=O)O.[Fe]
InChIInChI=1S/C8H14O2.Fe/c1-2-3-4-5-6-7-8(9)10;/h6-7H,2-5H2,1H3,(H,9,10);/b7-6+;
InChIKeyFWPLKOSVWRJODU-UHDJGPCESA-N
XLogP2.20
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.04
LogP ≤ 52.20
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-oct-2-enoic acid
CID 5282713
undec-2-enoic acid
CID 519180
(E)-oct-2-enoic acid;zirconium
CID 89456417
bis(heptadec-2-enoic acid);zinc
CID 172555643
icosa-2,11-dienoic acid
CID 54537818
icosa-2,12-dienoic acid
CID 174301675
octadec-2-enoic acid;hydrochloride
CID 175477245
alumane;hexadec-2-enoic acid
CID 174818671
copper;heptadec-2-enoic acid
CID 174878538
CID 158204021
CID 158204021
zinc;hept-2-enoic acid;oxygen(2-)
CID 160568459
(2E,6E,10E,14E,18E)-tricosa-2,6,10,14,18-pentaenoic acid
CID 21286858

Frequently Asked Questions

What is the IUPAC name of iron;(E)-oct-2-enoic acid?
The IUPAC name of iron;(E)-oct-2-enoic acid (CID 89456364) is iron;(E)-oct-2-enoic acid.
What is the SMILES notation for iron;(E)-oct-2-enoic acid?
The canonical SMILES for iron;(E)-oct-2-enoic acid is CCCCC/C=C/C(=O)O.[Fe].
What is the InChIKey of iron;(E)-oct-2-enoic acid?
The InChIKey is FWPLKOSVWRJODU-UHDJGPCESA-N. The full InChI is InChI=1S/C8H14O2.Fe/c1-2-3-4-5-6-7-8(9)10;/h6-7H,2-5H2,1H3,(H,9,10);/b7-6+;.
What are the key properties of iron;(E)-oct-2-enoic acid?
iron;(E)-oct-2-enoic acid has a molecular weight of 198.04 g/mol, XLogP of 2.20, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for iron;(E)-oct-2-enoic acid is sourced from PubChem (CID 89456364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).