iron;1-octylnaphthalene-2-carboxylic acid

C19H24FeO2 — CID 159193184

IUPACiron;1-octylnaphthalene-2-carboxylic acid
SMILESCCCCCCCCc1c(C(=O)O)ccc2ccccc12.[Fe]
InChIInChI=1S/C19H24O2.Fe/c1-2-3-4-5-6-7-12-17-16-11-9-8-10-15(16)13-14-18(17)19(20)21;/h8-11,13-14H,2-7,12H2,1H3,(H,20,21);
InChIKeyKOIPIJDTFTXGPN-UHFFFAOYSA-N
MW340.24 g/mol
LogP5.44
Rot. Bonds8

About iron;1-octylnaphthalene-2-carboxylic acid

iron;1-octylnaphthalene-2-carboxylic acid (PubChem CID 159193184) has the molecular formula C19H24FeO2 and a molecular weight of 340.24 g/mol. Its IUPAC name is iron;1-octylnaphthalene-2-carboxylic acid.

Molecular Properties

Compound Nameiron;1-octylnaphthalene-2-carboxylic acid
PubChem CID159193184
Molecular FormulaC19H24FeO2
Molecular Weight340.24 g/mol
Exact Mass340.11
IUPAC Nameiron;1-octylnaphthalene-2-carboxylic acid
SMILESCCCCCCCCc1c(C(=O)O)ccc2ccccc12.[Fe]
InChIInChI=1S/C19H24O2.Fe/c1-2-3-4-5-6-7-12-17-16-11-9-8-10-15(16)13-14-18(17)19(20)21;/h8-11,13-14H,2-7,12H2,1H3,(H,20,21);
InChIKeyKOIPIJDTFTXGPN-UHFFFAOYSA-N
XLogP5.44
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.24
LogP ≤ 55.44
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'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of iron;1-octylnaphthalene-2-carboxylic acid?
The IUPAC name of iron;1-octylnaphthalene-2-carboxylic acid (CID 159193184) is iron;1-octylnaphthalene-2-carboxylic acid.
What is the SMILES notation for iron;1-octylnaphthalene-2-carboxylic acid?
The canonical SMILES for iron;1-octylnaphthalene-2-carboxylic acid is CCCCCCCCc1c(C(=O)O)ccc2ccccc12.[Fe].
What is the InChIKey of iron;1-octylnaphthalene-2-carboxylic acid?
The InChIKey is KOIPIJDTFTXGPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24O2.Fe/c1-2-3-4-5-6-7-12-17-16-11-9-8-10-15(16)13-14-18(17)19(20)21;/h8-11,13-14H,2-7,12H2,1H3,(H,20,21);.
What are the key properties of iron;1-octylnaphthalene-2-carboxylic acid?
iron;1-octylnaphthalene-2-carboxylic acid has a molecular weight of 340.24 g/mol, XLogP of 5.44, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for iron;1-octylnaphthalene-2-carboxylic acid is sourced from PubChem (CID 159193184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).