1-tert-butyl-4-(4-iodo-2-methylpent-4-en-2-yl)benzene

C16H23I — CID 155431934

IUPAC1-tert-butyl-4-(4-iodo-2-methylpent-4-en-2-yl)benzene
SMILESC=C(I)CC(C)(C)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C16H23I/c1-12(17)11-16(5,6)14-9-7-13(8-10-14)15(2,3)4/h7-10H,1,11H2,2-6H3
InChIKeySZRSKAHCTVVJBG-UHFFFAOYSA-N
MW342.26 g/mol
LogP5.60
Rot. Bonds3

About 1-tert-butyl-4-(4-iodo-2-methylpent-4-en-2-yl)benzene

1-tert-butyl-4-(4-iodo-2-methylpent-4-en-2-yl)benzene (PubChem CID 155431934) has the molecular formula C16H23I and a molecular weight of 342.26 g/mol. Its IUPAC name is 1-tert-butyl-4-(4-iodo-2-methylpent-4-en-2-yl)benzene.

Molecular Properties

Compound Name1-tert-butyl-4-(4-iodo-2-methylpent-4-en-2-yl)benzene
PubChem CID155431934
Molecular FormulaC16H23I
Molecular Weight342.26 g/mol
Exact Mass342.08
IUPAC Name1-tert-butyl-4-(4-iodo-2-methylpent-4-en-2-yl)benzene
SMILESC=C(I)CC(C)(C)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C16H23I/c1-12(17)11-16(5,6)14-9-7-13(8-10-14)15(2,3)4/h7-10H,1,11H2,2-6H3
InChIKeySZRSKAHCTVVJBG-UHFFFAOYSA-N
XLogP5.60
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.26
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-4-(4-iodo-2-methylpent-4-en-2-yl)benzene?
The IUPAC name of 1-tert-butyl-4-(4-iodo-2-methylpent-4-en-2-yl)benzene (CID 155431934) is 1-tert-butyl-4-(4-iodo-2-methylpent-4-en-2-yl)benzene.
What is the SMILES notation for 1-tert-butyl-4-(4-iodo-2-methylpent-4-en-2-yl)benzene?
The canonical SMILES for 1-tert-butyl-4-(4-iodo-2-methylpent-4-en-2-yl)benzene is C=C(I)CC(C)(C)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of 1-tert-butyl-4-(4-iodo-2-methylpent-4-en-2-yl)benzene?
The InChIKey is SZRSKAHCTVVJBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23I/c1-12(17)11-16(5,6)14-9-7-13(8-10-14)15(2,3)4/h7-10H,1,11H2,2-6H3.
What are the key properties of 1-tert-butyl-4-(4-iodo-2-methylpent-4-en-2-yl)benzene?
1-tert-butyl-4-(4-iodo-2-methylpent-4-en-2-yl)benzene has a molecular weight of 342.26 g/mol, XLogP of 5.60, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-4-(4-iodo-2-methylpent-4-en-2-yl)benzene is sourced from PubChem (CID 155431934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).