1-(4-iodo-2,4-dimethylpentan-2-yl)oxy-4-methylbenzene

C14H21IO — CID 126490434

IUPAC1-(4-iodo-2,4-dimethylpentan-2-yl)oxy-4-methylbenzene
SMILESCc1ccc(OC(C)(C)CC(C)(C)I)cc1
InChIInChI=1S/C14H21IO/c1-11-6-8-12(9-7-11)16-14(4,5)10-13(2,3)15/h6-9H,10H2,1-5H3
InChIKeyBBEYRVHNJKYKRQ-UHFFFAOYSA-N
MW332.23 g/mol
LogP4.76
Rot. Bonds4

About 1-(4-iodo-2,4-dimethylpentan-2-yl)oxy-4-methylbenzene

1-(4-iodo-2,4-dimethylpentan-2-yl)oxy-4-methylbenzene (PubChem CID 126490434) has the molecular formula C14H21IO and a molecular weight of 332.23 g/mol. Its IUPAC name is 1-(4-iodo-2,4-dimethylpentan-2-yl)oxy-4-methylbenzene.

Molecular Properties

Compound Name1-(4-iodo-2,4-dimethylpentan-2-yl)oxy-4-methylbenzene
PubChem CID126490434
Molecular FormulaC14H21IO
Molecular Weight332.23 g/mol
Exact Mass332.06
IUPAC Name1-(4-iodo-2,4-dimethylpentan-2-yl)oxy-4-methylbenzene
SMILESCc1ccc(OC(C)(C)CC(C)(C)I)cc1
InChIInChI=1S/C14H21IO/c1-11-6-8-12(9-7-11)16-14(4,5)10-13(2,3)15/h6-9H,10H2,1-5H3
InChIKeyBBEYRVHNJKYKRQ-UHFFFAOYSA-N
XLogP4.76
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.23
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[2,4-dimethyl-4-(4-methylphenoxy)pentan-2-yl]oxy-4-methylbenzene
CID 142305677
1-methyl-4-(2-methylbutan-2-yloxy)benzene
CID 572689
1-methyl-4-(2-methylpentan-2-yloxy)benzene
CID 163980020
1-methyl-4-[4-(2-methylbutan-2-yloxy)phenoxy]benzene
CID 145340247
1-methyl-4-(2-methylpent-4-en-2-yloxy)benzene
CID 123423691
2,4-dimethyl-4-phenoxypentan-2-amine
CID 91544651
N-tert-butyl-3-methyl-3-(4-methylphenoxy)butanamide
CID 165032622
ethane;bis(2-methyl-2-[3-methyl-3-(4-methylphenoxy)butoxy]propan-1-amine)
CID 153334126
5-methyl-5-(4-methylphenoxy)hexanoic acid
CID 70564021
4-(4-hydroxy-2,4-dimethylpentan-2-yl)oxybenzoic acid
CID 143021723
1,2-diamino-1-(4-methylphenoxy)ethanol
CID 163237521
1-butan-2-yl-4-(2,4,4-trimethylpentan-2-yloxy)benzene
CID 129038236

Frequently Asked Questions

What is the IUPAC name of 1-(4-iodo-2,4-dimethylpentan-2-yl)oxy-4-methylbenzene?
The IUPAC name of 1-(4-iodo-2,4-dimethylpentan-2-yl)oxy-4-methylbenzene (CID 126490434) is 1-(4-iodo-2,4-dimethylpentan-2-yl)oxy-4-methylbenzene.
What is the SMILES notation for 1-(4-iodo-2,4-dimethylpentan-2-yl)oxy-4-methylbenzene?
The canonical SMILES for 1-(4-iodo-2,4-dimethylpentan-2-yl)oxy-4-methylbenzene is Cc1ccc(OC(C)(C)CC(C)(C)I)cc1.
What is the InChIKey of 1-(4-iodo-2,4-dimethylpentan-2-yl)oxy-4-methylbenzene?
The InChIKey is BBEYRVHNJKYKRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21IO/c1-11-6-8-12(9-7-11)16-14(4,5)10-13(2,3)15/h6-9H,10H2,1-5H3.
What are the key properties of 1-(4-iodo-2,4-dimethylpentan-2-yl)oxy-4-methylbenzene?
1-(4-iodo-2,4-dimethylpentan-2-yl)oxy-4-methylbenzene has a molecular weight of 332.23 g/mol, XLogP of 4.76, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-iodo-2,4-dimethylpentan-2-yl)oxy-4-methylbenzene is sourced from PubChem (CID 126490434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).