ethane;hexanoic acid;iron

C8H17FeO2- — CID 174605607

IUPACethane;hexanoic acid;iron
SMILESCCCCCC(=O)O.[CH2-]C.[Fe]
InChIInChI=1S/C6H12O2.C2H5.Fe/c1-2-3-4-5-6(7)8;1-2;/h2-5H2,1H3,(H,7,8);1H2,2H3;/q;-1;
InChIKeyBXNPQPVXZAGBAQ-UHFFFAOYSA-N
MW201.07 g/mol
LogP2.49
Rot. Bonds4

About ethane;hexanoic acid;iron

ethane;hexanoic acid;iron (PubChem CID 174605607) has the molecular formula C8H17FeO2- and a molecular weight of 201.07 g/mol. Its IUPAC name is ethane;hexanoic acid;iron.

Molecular Properties

Compound Nameethane;hexanoic acid;iron
PubChem CID174605607
Molecular FormulaC8H17FeO2-
Molecular Weight201.07 g/mol
Exact Mass201.06
IUPAC Nameethane;hexanoic acid;iron
SMILESCCCCCC(=O)O.[CH2-]C.[Fe]
InChIInChI=1S/C6H12O2.C2H5.Fe/c1-2-3-4-5-6(7)8;1-2;/h2-5H2,1H3,(H,7,8);1H2,2H3;/q;-1;
InChIKeyBXNPQPVXZAGBAQ-UHFFFAOYSA-N
XLogP2.49
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.07
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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(1,3,5,7,9-13C5)hexadecanoic acid
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hexatriacontanoic acid
CID 87094359
tetradecanoic acid
CID 88995416
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CID 175935357
decanoic acid;tetradecanoic acid
CID 87611521
butane;hexanoic acid
CID 87467677
decanoic acid;dodecanoic acid;hexadecanoic acid;octanoic acid;tetradecanoic acid
CID 159524024

Frequently Asked Questions

What is the IUPAC name of ethane;hexanoic acid;iron?
The IUPAC name of ethane;hexanoic acid;iron (CID 174605607) is ethane;hexanoic acid;iron.
What is the SMILES notation for ethane;hexanoic acid;iron?
The canonical SMILES for ethane;hexanoic acid;iron is CCCCCC(=O)O.[CH2-]C.[Fe].
What is the InChIKey of ethane;hexanoic acid;iron?
The InChIKey is BXNPQPVXZAGBAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O2.C2H5.Fe/c1-2-3-4-5-6(7)8;1-2;/h2-5H2,1H3,(H,7,8);1H2,2H3;/q;-1;.
What are the key properties of ethane;hexanoic acid;iron?
ethane;hexanoic acid;iron has a molecular weight of 201.07 g/mol, XLogP of 2.49, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;hexanoic acid;iron is sourced from PubChem (CID 174605607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).