(4-iodo-4,4-dimethoxy-2,3-dimethylbutan-2-yl)benzene

C14H21IO2 — CID 174222430

IUPAC(4-iodo-4,4-dimethoxy-2,3-dimethylbutan-2-yl)benzene
SMILESCOC(I)(OC)C(C)C(C)(C)c1ccccc1
InChIInChI=1S/C14H21IO2/c1-11(14(15,16-4)17-5)13(2,3)12-9-7-6-8-10-12/h6-11H,1-5H3
InChIKeyDQEKBWMAMYIUEQ-UHFFFAOYSA-N
MW348.22 g/mol
LogP3.98
Rot. Bonds5

About (4-iodo-4,4-dimethoxy-2,3-dimethylbutan-2-yl)benzene

(4-iodo-4,4-dimethoxy-2,3-dimethylbutan-2-yl)benzene (PubChem CID 174222430) has the molecular formula C14H21IO2 and a molecular weight of 348.22 g/mol. Its IUPAC name is (4-iodo-4,4-dimethoxy-2,3-dimethylbutan-2-yl)benzene.

Molecular Properties

Compound Name(4-iodo-4,4-dimethoxy-2,3-dimethylbutan-2-yl)benzene
PubChem CID174222430
Molecular FormulaC14H21IO2
Molecular Weight348.22 g/mol
Exact Mass348.06
IUPAC Name(4-iodo-4,4-dimethoxy-2,3-dimethylbutan-2-yl)benzene
SMILESCOC(I)(OC)C(C)C(C)(C)c1ccccc1
InChIInChI=1S/C14H21IO2/c1-11(14(15,16-4)17-5)13(2,3)12-9-7-6-8-10-12/h6-11H,1-5H3
InChIKeyDQEKBWMAMYIUEQ-UHFFFAOYSA-N
XLogP3.98
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.22
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3-fluoro-2-methylbutan-2-yl)benzene
CID 69013653
3-methyl-3-phenylbutan-2-amine;hydrochloride
CID 24841347
(3-methoxy-2,5,6-trimethyl-6-phenylheptan-2-yl)benzene
CID 175269068
2,4-dimethyl-2-phenyl(313C)pentan-3-ol
CID 12036606
trimethyl-(3-methyl-3-phenylbutan-2-yl)silane
CID 91220136
(2R,3R,4R,5R)-2,5-dimethoxy-2,5-diphenylhexane-3,4-diol
CID 101412286
(1-fluoro-1-methoxyethyl)benzene
CID 89466800
(1S)-1-methoxy-1-phenylethanol
CID 141414609
(2-methyl-3,4-diphenylpentan-2-yl)benzene
CID 173387028
1,1,2-trimethoxypropan-2-ylbenzene
CID 14068454
(1R)-1-iodo-1-phenylethanamine
CID 68727841
(2,3,4,5-tetramethyl-4-phenylhexan-3-yl)benzene
CID 13047702

Frequently Asked Questions

What is the IUPAC name of (4-iodo-4,4-dimethoxy-2,3-dimethylbutan-2-yl)benzene?
The IUPAC name of (4-iodo-4,4-dimethoxy-2,3-dimethylbutan-2-yl)benzene (CID 174222430) is (4-iodo-4,4-dimethoxy-2,3-dimethylbutan-2-yl)benzene.
What is the SMILES notation for (4-iodo-4,4-dimethoxy-2,3-dimethylbutan-2-yl)benzene?
The canonical SMILES for (4-iodo-4,4-dimethoxy-2,3-dimethylbutan-2-yl)benzene is COC(I)(OC)C(C)C(C)(C)c1ccccc1.
What is the InChIKey of (4-iodo-4,4-dimethoxy-2,3-dimethylbutan-2-yl)benzene?
The InChIKey is DQEKBWMAMYIUEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21IO2/c1-11(14(15,16-4)17-5)13(2,3)12-9-7-6-8-10-12/h6-11H,1-5H3.
What are the key properties of (4-iodo-4,4-dimethoxy-2,3-dimethylbutan-2-yl)benzene?
(4-iodo-4,4-dimethoxy-2,3-dimethylbutan-2-yl)benzene has a molecular weight of 348.22 g/mol, XLogP of 3.98, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-iodo-4,4-dimethoxy-2,3-dimethylbutan-2-yl)benzene is sourced from PubChem (CID 174222430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).