4-(4,4-dimethylhexyl)-1-(4-iodo-4-methylpentyl)-2-methylbenzene

C21H35I — CID 170104718

IUPAC4-(4,4-dimethylhexyl)-1-(4-iodo-4-methylpentyl)-2-methylbenzene
SMILESCCC(C)(C)CCCc1ccc(CCCC(C)(C)I)c(C)c1
InChIInChI=1S/C21H35I/c1-7-20(3,4)14-8-10-18-12-13-19(17(2)16-18)11-9-15-21(5,6)22/h12-13,16H,7-11,14-15H2,1-6H3
InChIKeyYQIWAKRTDHQCTA-UHFFFAOYSA-N
MW414.42 g/mol
LogP7.29
Rot. Bonds9

About 4-(4,4-dimethylhexyl)-1-(4-iodo-4-methylpentyl)-2-methylbenzene

4-(4,4-dimethylhexyl)-1-(4-iodo-4-methylpentyl)-2-methylbenzene (PubChem CID 170104718) has the molecular formula C21H35I and a molecular weight of 414.42 g/mol. Its IUPAC name is 4-(4,4-dimethylhexyl)-1-(4-iodo-4-methylpentyl)-2-methylbenzene.

Molecular Properties

Compound Name4-(4,4-dimethylhexyl)-1-(4-iodo-4-methylpentyl)-2-methylbenzene
PubChem CID170104718
Molecular FormulaC21H35I
Molecular Weight414.42 g/mol
Exact Mass414.18
IUPAC Name4-(4,4-dimethylhexyl)-1-(4-iodo-4-methylpentyl)-2-methylbenzene
SMILESCCC(C)(C)CCCc1ccc(CCCC(C)(C)I)c(C)c1
InChIInChI=1S/C21H35I/c1-7-20(3,4)14-8-10-18-12-13-19(17(2)16-18)11-9-15-21(5,6)22/h12-13,16H,7-11,14-15H2,1-6H3
InChIKeyYQIWAKRTDHQCTA-UHFFFAOYSA-N
XLogP7.29
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.42
LogP ≤ 57.29
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-dimethylhexyl)-2-(4-iodo-4-methylpentyl)-1,3-dimethylbenzene
CID 170104730
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
5-(4,4-dimethylpentyl)-2-(4-iodo-4-methylpentyl)-1,3-dimethylbenzene
CID 170141085
4-but-3-enyl-1-ethyl-2-methylbenzene;3,3-dimethylhexane;ethane
CID 170590592
4-(5,5-dimethylhexyl)-2-(6,6-dimethyloctyl)phenol
CID 170105299
4-ethyl-2-methyl-1-pentylbenzene
CID 143596455
4-(7,7-dimethyloctyl)-2-methyl-1-[4-(1-methylcyclopropyl)butyl]benzene
CID 174103795
4-ethyl-1-(3-fluoropropyl)-2-methylbenzene
CID 130372801
4-(10,10-dimethylundecyl)-1,2-dimethylbenzene
CID 150895968
1-(4,4-dimethylhexyl)-3-[3-(1-iodocyclopropyl)propyl]-2,4-dimethylbenzene
CID 170105111
4-[2-[4-[3-[4-[2-(4-aminophenyl)ethyl]-3-methylphenyl]propyl]-2-methylphenyl]ethyl]aniline
CID 139903339

Frequently Asked Questions

What is the IUPAC name of 4-(4,4-dimethylhexyl)-1-(4-iodo-4-methylpentyl)-2-methylbenzene?
The IUPAC name of 4-(4,4-dimethylhexyl)-1-(4-iodo-4-methylpentyl)-2-methylbenzene (CID 170104718) is 4-(4,4-dimethylhexyl)-1-(4-iodo-4-methylpentyl)-2-methylbenzene.
What is the SMILES notation for 4-(4,4-dimethylhexyl)-1-(4-iodo-4-methylpentyl)-2-methylbenzene?
The canonical SMILES for 4-(4,4-dimethylhexyl)-1-(4-iodo-4-methylpentyl)-2-methylbenzene is CCC(C)(C)CCCc1ccc(CCCC(C)(C)I)c(C)c1.
What is the InChIKey of 4-(4,4-dimethylhexyl)-1-(4-iodo-4-methylpentyl)-2-methylbenzene?
The InChIKey is YQIWAKRTDHQCTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35I/c1-7-20(3,4)14-8-10-18-12-13-19(17(2)16-18)11-9-15-21(5,6)22/h12-13,16H,7-11,14-15H2,1-6H3.
What are the key properties of 4-(4,4-dimethylhexyl)-1-(4-iodo-4-methylpentyl)-2-methylbenzene?
4-(4,4-dimethylhexyl)-1-(4-iodo-4-methylpentyl)-2-methylbenzene has a molecular weight of 414.42 g/mol, XLogP of 7.29, 9 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,4-dimethylhexyl)-1-(4-iodo-4-methylpentyl)-2-methylbenzene is sourced from PubChem (CID 170104718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).