iron;1-(2,3,4-tributylphenyl)ethanone

C20H32FeO — CID 70631281

IUPACiron;1-(2,3,4-tributylphenyl)ethanone
SMILESCCCCc1ccc(C(C)=O)c(CCCC)c1CCCC.[Fe]
InChIInChI=1S/C20H32O.Fe/c1-5-8-11-17-14-15-18(16(4)21)20(13-10-7-3)19(17)12-9-6-2;/h14-15H,5-13H2,1-4H3;
InChIKeyDRBFHCSRHISQHK-UHFFFAOYSA-N
MW344.32 g/mol
LogP5.91
Rot. Bonds10

About iron;1-(2,3,4-tributylphenyl)ethanone

iron;1-(2,3,4-tributylphenyl)ethanone (PubChem CID 70631281) has the molecular formula C20H32FeO and a molecular weight of 344.32 g/mol. Its IUPAC name is iron;1-(2,3,4-tributylphenyl)ethanone.

Molecular Properties

Compound Nameiron;1-(2,3,4-tributylphenyl)ethanone
PubChem CID70631281
Molecular FormulaC20H32FeO
Molecular Weight344.32 g/mol
Exact Mass344.18
IUPAC Nameiron;1-(2,3,4-tributylphenyl)ethanone
SMILESCCCCc1ccc(C(C)=O)c(CCCC)c1CCCC.[Fe]
InChIInChI=1S/C20H32O.Fe/c1-5-8-11-17-14-15-18(16(4)21)20(13-10-7-3)19(17)12-9-6-2;/h14-15H,5-13H2,1-4H3;
InChIKeyDRBFHCSRHISQHK-UHFFFAOYSA-N
XLogP5.91
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.32
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-phosphanyl-1-(2,3,4-tributylphenyl)ethanone
CID 175045798
1,2,3,4-tetrabutylbenzene
CID 11220391
1-(2-butyl-3,4-dichlorophenyl)ethanone
CID 67116165
3,4-dibutylbenzene-1,2-dicarboxamide
CID 175393546
1-(2-butyl-4-methoxyphenyl)ethanone
CID 67001427
2,4-dibutylbenzene-1,3-dicarboxylic acid
CID 23617934
bis(3,4-dibutylphthalic acid);3,4-di(nonyl)phthalic acid
CID 87150790
3,4-dibutylphthalic acid;silicic acid
CID 67175411
3-nonyl-4-octylphthalic acid
CID 54095595
1-(4-hexylnaphthalen-1-yl)ethanone
CID 125472643
2-hydroxy-3,4-di(pentadecyl)benzoic acid
CID 139798783
4-butyl-2-decyl-3-octylphenol
CID 66866306

Frequently Asked Questions

What is the IUPAC name of iron;1-(2,3,4-tributylphenyl)ethanone?
The IUPAC name of iron;1-(2,3,4-tributylphenyl)ethanone (CID 70631281) is iron;1-(2,3,4-tributylphenyl)ethanone.
What is the SMILES notation for iron;1-(2,3,4-tributylphenyl)ethanone?
The canonical SMILES for iron;1-(2,3,4-tributylphenyl)ethanone is CCCCc1ccc(C(C)=O)c(CCCC)c1CCCC.[Fe].
What is the InChIKey of iron;1-(2,3,4-tributylphenyl)ethanone?
The InChIKey is DRBFHCSRHISQHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32O.Fe/c1-5-8-11-17-14-15-18(16(4)21)20(13-10-7-3)19(17)12-9-6-2;/h14-15H,5-13H2,1-4H3;.
What are the key properties of iron;1-(2,3,4-tributylphenyl)ethanone?
iron;1-(2,3,4-tributylphenyl)ethanone has a molecular weight of 344.32 g/mol, XLogP of 5.91, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for iron;1-(2,3,4-tributylphenyl)ethanone is sourced from PubChem (CID 70631281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).