5-(4,4-dimethylhexyl)-2-(4-iodo-4-methylpentyl)-1,3-dimethylbenzene

C22H37I — CID 170104730

IUPAC5-(4,4-dimethylhexyl)-2-(4-iodo-4-methylpentyl)-1,3-dimethylbenzene
SMILESCCC(C)(C)CCCc1cc(C)c(CCCC(C)(C)I)c(C)c1
InChIInChI=1S/C22H37I/c1-8-21(4,5)13-9-11-19-15-17(2)20(18(3)16-19)12-10-14-22(6,7)23/h15-16H,8-14H2,1-7H3
InChIKeySBPBXZYDZSUUBW-UHFFFAOYSA-N
MW428.44 g/mol
LogP7.60
Rot. Bonds9

About 5-(4,4-dimethylhexyl)-2-(4-iodo-4-methylpentyl)-1,3-dimethylbenzene

5-(4,4-dimethylhexyl)-2-(4-iodo-4-methylpentyl)-1,3-dimethylbenzene (PubChem CID 170104730) has the molecular formula C22H37I and a molecular weight of 428.44 g/mol. Its IUPAC name is 5-(4,4-dimethylhexyl)-2-(4-iodo-4-methylpentyl)-1,3-dimethylbenzene.

Molecular Properties

Compound Name5-(4,4-dimethylhexyl)-2-(4-iodo-4-methylpentyl)-1,3-dimethylbenzene
PubChem CID170104730
Molecular FormulaC22H37I
Molecular Weight428.44 g/mol
Exact Mass428.19
IUPAC Name5-(4,4-dimethylhexyl)-2-(4-iodo-4-methylpentyl)-1,3-dimethylbenzene
SMILESCCC(C)(C)CCCc1cc(C)c(CCCC(C)(C)I)c(C)c1
InChIInChI=1S/C22H37I/c1-8-21(4,5)13-9-11-19-15-17(2)20(18(3)16-19)12-10-14-22(6,7)23/h15-16H,8-14H2,1-7H3
InChIKeySBPBXZYDZSUUBW-UHFFFAOYSA-N
XLogP7.60
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.44
LogP ≤ 57.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

5-(4,4-dimethylpentyl)-2-(4-iodo-4-methylpentyl)-1,3-dimethylbenzene
CID 170141085
4-(4,4-dimethylhexyl)-1-(4-iodo-4-methylpentyl)-2-methylbenzene
CID 170104718
1-(4,4-dimethylhexyl)-3-(4-iodo-4-methylpentyl)-2,4,5-trimethylbenzene
CID 170105041
2-(6,6-dimethyloctyl)-5-(6-iodo-6-methylheptyl)benzene-1,4-diol
CID 170104814
2,5-dihexyl-1,3-dimethylbenzene
CID 123511900
3-(5,5-dimethylheptyl)-5-(5,5-dimethylhexyl)phenol
CID 170105150
3-(4,4-dimethylhexyl)pyridine
CID 54117003
5-(4,4-dimethylhexyl)-3-[3-(1-iodocyclopropyl)propyl]benzene-1,2-diol
CID 170105124
2,2-dimethyl-5-(2,4,6-trimethylphenyl)pentanoic acid
CID 82131216
2-(5,5-dimethylheptyl)-3-(5,5-dimethylhexyl)benzene-1,4-diol
CID 170106028
2-butyl-1,3,5-trimethylbenzene
CID 527298
3,3,19,19-tetramethylhenicosane
CID 123780647

Frequently Asked Questions

What is the IUPAC name of 5-(4,4-dimethylhexyl)-2-(4-iodo-4-methylpentyl)-1,3-dimethylbenzene?
The IUPAC name of 5-(4,4-dimethylhexyl)-2-(4-iodo-4-methylpentyl)-1,3-dimethylbenzene (CID 170104730) is 5-(4,4-dimethylhexyl)-2-(4-iodo-4-methylpentyl)-1,3-dimethylbenzene.
What is the SMILES notation for 5-(4,4-dimethylhexyl)-2-(4-iodo-4-methylpentyl)-1,3-dimethylbenzene?
The canonical SMILES for 5-(4,4-dimethylhexyl)-2-(4-iodo-4-methylpentyl)-1,3-dimethylbenzene is CCC(C)(C)CCCc1cc(C)c(CCCC(C)(C)I)c(C)c1.
What is the InChIKey of 5-(4,4-dimethylhexyl)-2-(4-iodo-4-methylpentyl)-1,3-dimethylbenzene?
The InChIKey is SBPBXZYDZSUUBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37I/c1-8-21(4,5)13-9-11-19-15-17(2)20(18(3)16-19)12-10-14-22(6,7)23/h15-16H,8-14H2,1-7H3.
What are the key properties of 5-(4,4-dimethylhexyl)-2-(4-iodo-4-methylpentyl)-1,3-dimethylbenzene?
5-(4,4-dimethylhexyl)-2-(4-iodo-4-methylpentyl)-1,3-dimethylbenzene has a molecular weight of 428.44 g/mol, XLogP of 7.60, 9 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4,4-dimethylhexyl)-2-(4-iodo-4-methylpentyl)-1,3-dimethylbenzene is sourced from PubChem (CID 170104730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).