4-tert-butyl-2-(1,1-dimethoxyethyl)-1-iodobenzene

C14H21IO2 — CID 23015316

IUPAC4-tert-butyl-2-(1,1-dimethoxyethyl)-1-iodobenzene
SMILESCOC(C)(OC)c1cc(C(C)(C)C)ccc1I
InChIInChI=1S/C14H21IO2/c1-13(2,3)10-7-8-12(15)11(9-10)14(4,16-5)17-6/h7-9H,1-6H3
InChIKeyJMVJPTLJDFGRJB-UHFFFAOYSA-N
MW348.22 g/mol
LogP4.05
Rot. Bonds3

About 4-tert-butyl-2-(1,1-dimethoxyethyl)-1-iodobenzene

4-tert-butyl-2-(1,1-dimethoxyethyl)-1-iodobenzene (PubChem CID 23015316) has the molecular formula C14H21IO2 and a molecular weight of 348.22 g/mol. Its IUPAC name is 4-tert-butyl-2-(1,1-dimethoxyethyl)-1-iodobenzene.

Molecular Properties

Compound Name4-tert-butyl-2-(1,1-dimethoxyethyl)-1-iodobenzene
PubChem CID23015316
Molecular FormulaC14H21IO2
Molecular Weight348.22 g/mol
Exact Mass348.06
IUPAC Name4-tert-butyl-2-(1,1-dimethoxyethyl)-1-iodobenzene
SMILESCOC(C)(OC)c1cc(C(C)(C)C)ccc1I
InChIInChI=1S/C14H21IO2/c1-13(2,3)10-7-8-12(15)11(9-10)14(4,16-5)17-6/h7-9H,1-6H3
InChIKeyJMVJPTLJDFGRJB-UHFFFAOYSA-N
XLogP4.05
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.22
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-(5-tert-butyl-2-iodophenyl)-2-methylpropan-1-ol
CID 118327930
1,5-ditert-butyl-3-iodo-2-methoxybenzene
CID 13068630
2,7-bis(1,1-dimethoxyethyl)naphthalene
CID 15686313
2-tert-butyl-1-iodo-4-methylbenzene
CID 146355198
2-(5-tert-butyl-2-methylphenyl)-2-methoxypropan-1-amine
CID 82291390
4-tert-butyl-2-(1,1-difluoroethyl)-1-fluorobenzene
CID 147910906
2-(5-tert-butyl-2-fluorophenyl)propan-2-ol
CID 155202615
1-bromo-4-(1,1-dimethoxyethyl)benzene
CID 10911782
(2,4-ditert-butylphenoxy)-dimethylphosphane
CID 19091733
2,4-ditert-butyl-1-(trifluoromethoxy)benzene
CID 164683677
2-(1,1-dimethoxyethyl)-1-fluoro-4-methylbenzene
CID 154930611
sodium 2,4-ditert-butylphenolate
CID 23662446

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-(1,1-dimethoxyethyl)-1-iodobenzene?
The IUPAC name of 4-tert-butyl-2-(1,1-dimethoxyethyl)-1-iodobenzene (CID 23015316) is 4-tert-butyl-2-(1,1-dimethoxyethyl)-1-iodobenzene.
What is the SMILES notation for 4-tert-butyl-2-(1,1-dimethoxyethyl)-1-iodobenzene?
The canonical SMILES for 4-tert-butyl-2-(1,1-dimethoxyethyl)-1-iodobenzene is COC(C)(OC)c1cc(C(C)(C)C)ccc1I.
What is the InChIKey of 4-tert-butyl-2-(1,1-dimethoxyethyl)-1-iodobenzene?
The InChIKey is JMVJPTLJDFGRJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21IO2/c1-13(2,3)10-7-8-12(15)11(9-10)14(4,16-5)17-6/h7-9H,1-6H3.
What are the key properties of 4-tert-butyl-2-(1,1-dimethoxyethyl)-1-iodobenzene?
4-tert-butyl-2-(1,1-dimethoxyethyl)-1-iodobenzene has a molecular weight of 348.22 g/mol, XLogP of 4.05, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-(1,1-dimethoxyethyl)-1-iodobenzene is sourced from PubChem (CID 23015316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).