tetrakis(heptanoic acid);iron

C28H56Fe2O8 — CID 163272777

IUPACtetrakis(heptanoic acid);iron
SMILESCCCCCCC(=O)O.CCCCCCC(=O)O.CCCCCCC(=O)O.CCCCCCC(=O)O.[Fe].[Fe]
InChIInChI=1S/4C7H14O2.2Fe/c4*1-2-3-4-5-6-7(8)9;;/h4*2-6H2,1H3,(H,8,9);;
InChIKeyNSFDJSNCYMJEBV-UHFFFAOYSA-N
MW632.44 g/mol
LogP8.16
Rot. Bonds20

About tetrakis(heptanoic acid);iron

tetrakis(heptanoic acid);iron (PubChem CID 163272777) has the molecular formula C28H56Fe2O8 and a molecular weight of 632.44 g/mol. Its IUPAC name is tetrakis(heptanoic acid);iron.

Molecular Properties

Compound Nametetrakis(heptanoic acid);iron
PubChem CID163272777
Molecular FormulaC28H56Fe2O8
Molecular Weight632.44 g/mol
Exact Mass632.27
IUPAC Nametetrakis(heptanoic acid);iron
SMILESCCCCCCC(=O)O.CCCCCCC(=O)O.CCCCCCC(=O)O.CCCCCCC(=O)O.[Fe].[Fe]
InChIInChI=1S/4C7H14O2.2Fe/c4*1-2-3-4-5-6-7(8)9;;/h4*2-6H2,1H3,(H,8,9);;
InChIKeyNSFDJSNCYMJEBV-UHFFFAOYSA-N
XLogP8.16
TPSA149.20 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.44
LogP ≤ 58.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

iron;octadecanoic acid;zinc
CID 173220720
cobalt;decanoic acid;iron
CID 175283940
docosanoic acid;tetradecane
CID 157248197
bis(decanoic acid);bis(octanoic acid)
CID 160578094
decanoic acid;bis(nonanoic acid)
CID 159376136
henicosane;tricosanoic acid
CID 175935357
decanoic acid;tetradecanoic acid
CID 87611521
decanoic acid;dodecanoic acid;hexadecanoic acid;octanoic acid;tetradecanoic acid
CID 159524024
decanoic acid;bis(dodecanoic acid)
CID 88765096
bis(hexanedioic acid);bis(tridecane)
CID 173306988
decanedioic acid;nonane
CID 25154161
decanoic acid
CID 158633075

Frequently Asked Questions

What is the IUPAC name of tetrakis(heptanoic acid);iron?
The IUPAC name of tetrakis(heptanoic acid);iron (CID 163272777) is tetrakis(heptanoic acid);iron.
What is the SMILES notation for tetrakis(heptanoic acid);iron?
The canonical SMILES for tetrakis(heptanoic acid);iron is CCCCCCC(=O)O.CCCCCCC(=O)O.CCCCCCC(=O)O.CCCCCCC(=O)O.[Fe].[Fe].
What is the InChIKey of tetrakis(heptanoic acid);iron?
The InChIKey is NSFDJSNCYMJEBV-UHFFFAOYSA-N. The full InChI is InChI=1S/4C7H14O2.2Fe/c4*1-2-3-4-5-6-7(8)9;;/h4*2-6H2,1H3,(H,8,9);;.
What are the key properties of tetrakis(heptanoic acid);iron?
tetrakis(heptanoic acid);iron has a molecular weight of 632.44 g/mol, XLogP of 8.16, 20 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis(heptanoic acid);iron is sourced from PubChem (CID 163272777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).