iron;6-methylheptanoic acid;7-methyloctanoic acid

C17H34FeO4 — CID 56844011

IUPACiron;6-methylheptanoic acid;7-methyloctanoic acid
SMILESCC(C)CCCCC(=O)O.CC(C)CCCCCC(=O)O.[Fe]
InChIInChI=1S/C9H18O2.C8H16O2.Fe/c1-8(2)6-4-3-5-7-9(10)11;1-7(2)5-3-4-6-8(9)10;/h8H,3-7H2,1-2H3,(H,10,11);7H,3-6H2,1-2H3,(H,9,10);
InChIKeySUATTXBZMRVPDD-UHFFFAOYSA-N
MW358.30 g/mol
LogP4.96
Rot. Bonds11

About iron;6-methylheptanoic acid;7-methyloctanoic acid

iron;6-methylheptanoic acid;7-methyloctanoic acid (PubChem CID 56844011) has the molecular formula C17H34FeO4 and a molecular weight of 358.30 g/mol. Its IUPAC name is iron;6-methylheptanoic acid;7-methyloctanoic acid.

Molecular Properties

Compound Nameiron;6-methylheptanoic acid;7-methyloctanoic acid
PubChem CID56844011
Molecular FormulaC17H34FeO4
Molecular Weight358.30 g/mol
Exact Mass358.18
IUPAC Nameiron;6-methylheptanoic acid;7-methyloctanoic acid
SMILESCC(C)CCCCC(=O)O.CC(C)CCCCCC(=O)O.[Fe]
InChIInChI=1S/C9H18O2.C8H16O2.Fe/c1-8(2)6-4-3-5-7-9(10)11;1-7(2)5-3-4-6-8(9)10;/h8H,3-7H2,1-2H3,(H,10,11);7H,3-6H2,1-2H3,(H,9,10);
InChIKeySUATTXBZMRVPDD-UHFFFAOYSA-N
XLogP4.96
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.30
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

16-methylheptadecanoic acid
CID 87200881
8-methylnonanoic acid;zinc
CID 175431403
azane;16-methylheptadecanoic acid
CID 161380406
copper;6-methylheptanoic acid;7-methyloctanoic acid
CID 170842842
6-methylheptanoic acid;vanadium
CID 174623955
gadolinium;tris(6-methylheptanoic acid)
CID 176895771
λ2-plumbane;6-methylheptanoic acid
CID 175289081
12,17-dimethyloctadecanoic acid
CID 123475021
methoxymethane;16-methylheptadecanoic acid
CID 175921970
sodium;hydride;6-methylheptanoic acid
CID 174475906
docosanoic acid;2-methylpentadecane
CID 161174634
16-methylheptadecanoic acid;tetradecane
CID 162095206

Frequently Asked Questions

What is the IUPAC name of iron;6-methylheptanoic acid;7-methyloctanoic acid?
The IUPAC name of iron;6-methylheptanoic acid;7-methyloctanoic acid (CID 56844011) is iron;6-methylheptanoic acid;7-methyloctanoic acid.
What is the SMILES notation for iron;6-methylheptanoic acid;7-methyloctanoic acid?
The canonical SMILES for iron;6-methylheptanoic acid;7-methyloctanoic acid is CC(C)CCCCC(=O)O.CC(C)CCCCCC(=O)O.[Fe].
What is the InChIKey of iron;6-methylheptanoic acid;7-methyloctanoic acid?
The InChIKey is SUATTXBZMRVPDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O2.C8H16O2.Fe/c1-8(2)6-4-3-5-7-9(10)11;1-7(2)5-3-4-6-8(9)10;/h8H,3-7H2,1-2H3,(H,10,11);7H,3-6H2,1-2H3,(H,9,10);.
What are the key properties of iron;6-methylheptanoic acid;7-methyloctanoic acid?
iron;6-methylheptanoic acid;7-methyloctanoic acid has a molecular weight of 358.30 g/mol, XLogP of 4.96, 11 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for iron;6-methylheptanoic acid;7-methyloctanoic acid is sourced from PubChem (CID 56844011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).