2-iodo-1-methyl-4-(3-methylbutyl)benzene

C12H17I — CID 58773799

IUPAC2-iodo-1-methyl-4-(3-methylbutyl)benzene
SMILESCc1ccc(CCC(C)C)cc1I
InChIInChI=1S/C12H17I/c1-9(2)4-6-11-7-5-10(3)12(13)8-11/h5,7-9H,4,6H2,1-3H3
InChIKeyQFLNCGHGXKKCEB-UHFFFAOYSA-N
MW288.17 g/mol
LogP4.19
Rot. Bonds3

About 2-iodo-1-methyl-4-(3-methylbutyl)benzene

2-iodo-1-methyl-4-(3-methylbutyl)benzene (PubChem CID 58773799) has the molecular formula C12H17I and a molecular weight of 288.17 g/mol. Its IUPAC name is 2-iodo-1-methyl-4-(3-methylbutyl)benzene.

Molecular Properties

Compound Name2-iodo-1-methyl-4-(3-methylbutyl)benzene
PubChem CID58773799
Molecular FormulaC12H17I
Molecular Weight288.17 g/mol
Exact Mass288.04
IUPAC Name2-iodo-1-methyl-4-(3-methylbutyl)benzene
SMILESCc1ccc(CCC(C)C)cc1I
InChIInChI=1S/C12H17I/c1-9(2)4-6-11-7-5-10(3)12(13)8-11/h5,7-9H,4,6H2,1-3H3
InChIKeyQFLNCGHGXKKCEB-UHFFFAOYSA-N
XLogP4.19
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.17
LogP ≤ 54.19
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 2-iodo-1-methyl-4-(3-methylbutyl)benzene?
The IUPAC name of 2-iodo-1-methyl-4-(3-methylbutyl)benzene (CID 58773799) is 2-iodo-1-methyl-4-(3-methylbutyl)benzene.
What is the SMILES notation for 2-iodo-1-methyl-4-(3-methylbutyl)benzene?
The canonical SMILES for 2-iodo-1-methyl-4-(3-methylbutyl)benzene is Cc1ccc(CCC(C)C)cc1I.
What is the InChIKey of 2-iodo-1-methyl-4-(3-methylbutyl)benzene?
The InChIKey is QFLNCGHGXKKCEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17I/c1-9(2)4-6-11-7-5-10(3)12(13)8-11/h5,7-9H,4,6H2,1-3H3.
What are the key properties of 2-iodo-1-methyl-4-(3-methylbutyl)benzene?
2-iodo-1-methyl-4-(3-methylbutyl)benzene has a molecular weight of 288.17 g/mol, XLogP of 4.19, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodo-1-methyl-4-(3-methylbutyl)benzene is sourced from PubChem (CID 58773799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).