iron(2+);bis(undec-10-enoate)

C22H38FeO4 — CID 89315244

IUPACiron(2+);bis(undec-10-enoate)
SMILESC=CCCCCCCCCC(=O)[O-].C=CCCCCCCCCC(=O)[O-].[Fe+2]
InChIInChI=1S/2C11H20O2.Fe/c2*1-2-3-4-5-6-7-8-9-10-11(12)13;/h2*2H,1,3-10H2,(H,12,13);/q;;+2/p-2
InChIKeyGDTUKPPWQPWALU-UHFFFAOYSA-L
MW422.39 g/mol
LogP4.08
Rot. Bonds18

About iron(2+);bis(undec-10-enoate)

iron(2+);bis(undec-10-enoate) (PubChem CID 89315244) has the molecular formula C22H38FeO4 and a molecular weight of 422.39 g/mol. Its IUPAC name is iron(2+);bis(undec-10-enoate).

Molecular Properties

Compound Nameiron(2+);bis(undec-10-enoate)
PubChem CID89315244
Molecular FormulaC22H38FeO4
Molecular Weight422.39 g/mol
Exact Mass422.21
IUPAC Nameiron(2+);bis(undec-10-enoate)
SMILESC=CCCCCCCCCC(=O)[O-].C=CCCCCCCCCC(=O)[O-].[Fe+2]
InChIInChI=1S/2C11H20O2.Fe/c2*1-2-3-4-5-6-7-8-9-10-11(12)13;/h2*2H,1,3-10H2,(H,12,13);/q;;+2/p-2
InChIKeyGDTUKPPWQPWALU-UHFFFAOYSA-L
XLogP4.08
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.39
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

cobalt;undec-10-enoate
CID 160733678
calcium undec-10-enoate
CID 23617473
lithium dec-9-enoate
CID 23716774
indium(3+);octadec-1-ene;tris(tetradecanoate)
CID 175277283
diethylalumanylium;undec-10-enoate
CID 21401828
5-[bis(4-carboxybutyl)-tetracos-23-enylazaniumyl]pentanoate
CID 177410740
tricosa-1,22-dien-12-one
CID 86210796
tridecanedioate
CID 6994474
4-[bis(3-carboxypropyl)-nonadec-18-enylazaniumyl]butanoate
CID 177486419
4-[bis(3-carboxypropyl)-tridec-12-enylazaniumyl]butanoate
CID 177447962
nonadec-18-enoic acid
CID 543857
tritriacont-32-enoic acid
CID 54063641

Frequently Asked Questions

What is the IUPAC name of iron(2+);bis(undec-10-enoate)?
The IUPAC name of iron(2+);bis(undec-10-enoate) (CID 89315244) is iron(2+);bis(undec-10-enoate).
What is the SMILES notation for iron(2+);bis(undec-10-enoate)?
The canonical SMILES for iron(2+);bis(undec-10-enoate) is C=CCCCCCCCCC(=O)[O-].C=CCCCCCCCCC(=O)[O-].[Fe+2].
What is the InChIKey of iron(2+);bis(undec-10-enoate)?
The InChIKey is GDTUKPPWQPWALU-UHFFFAOYSA-L. The full InChI is InChI=1S/2C11H20O2.Fe/c2*1-2-3-4-5-6-7-8-9-10-11(12)13;/h2*2H,1,3-10H2,(H,12,13);/q;;+2/p-2.
What are the key properties of iron(2+);bis(undec-10-enoate)?
iron(2+);bis(undec-10-enoate) has a molecular weight of 422.39 g/mol, XLogP of 4.08, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for iron(2+);bis(undec-10-enoate) is sourced from PubChem (CID 89315244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).