1-[1-(4,4-dimethylcyclohexyl)oxy-2-iodoethyl]-2-methoxybenzene

C17H25IO2 — CID 114775179

IUPAC1-[1-(4,4-dimethylcyclohexyl)oxy-2-iodoethyl]-2-methoxybenzene
SMILESCOc1ccccc1C(CI)OC1CCC(C)(C)CC1
InChIInChI=1S/C17H25IO2/c1-17(2)10-8-13(9-11-17)20-16(12-18)14-6-4-5-7-15(14)19-3/h4-7,13,16H,8-12H2,1-3H3
InChIKeyHURUUYBKYKZLGU-UHFFFAOYSA-N
MW388.29 g/mol
LogP5.16
Rot. Bonds5

About 1-[1-(4,4-dimethylcyclohexyl)oxy-2-iodoethyl]-2-methoxybenzene

1-[1-(4,4-dimethylcyclohexyl)oxy-2-iodoethyl]-2-methoxybenzene (PubChem CID 114775179) has the molecular formula C17H25IO2 and a molecular weight of 388.29 g/mol. Its IUPAC name is 1-[1-(4,4-dimethylcyclohexyl)oxy-2-iodoethyl]-2-methoxybenzene.

Molecular Properties

Compound Name1-[1-(4,4-dimethylcyclohexyl)oxy-2-iodoethyl]-2-methoxybenzene
PubChem CID114775179
Molecular FormulaC17H25IO2
Molecular Weight388.29 g/mol
Exact Mass388.09
IUPAC Name1-[1-(4,4-dimethylcyclohexyl)oxy-2-iodoethyl]-2-methoxybenzene
SMILESCOc1ccccc1C(CI)OC1CCC(C)(C)CC1
InChIInChI=1S/C17H25IO2/c1-17(2)10-8-13(9-11-17)20-16(12-18)14-6-4-5-7-15(14)19-3/h4-7,13,16H,8-12H2,1-3H3
InChIKeyHURUUYBKYKZLGU-UHFFFAOYSA-N
XLogP5.16
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.29
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-[1-(4,4-dimethylcyclohexyl)oxy-2-iodoethyl]-3-methylbenzene
CID 114775187
1-chloro-2-(1-cyclopentyloxy-2-iodoethyl)benzene
CID 114772493
1-(1,2-diiodoethyl)-2-methoxybenzene
CID 174309345
1-(2-iodo-1-propoxyethyl)-2-methoxybenzene
CID 114772004
1-bromo-2-(1-cyclobutyloxy-2-iodoethyl)benzene
CID 114773973
N-[2-cyclobutyloxy-2-(2-methoxyphenyl)ethyl]propan-1-amine
CID 62381823
2-(2-chlorophenyl)-2-(4,4-dimethylcyclohexyl)oxy-N-ethylethanamine
CID 114342165
N-[2-cyclohexyloxy-2-(2-methoxyphenyl)ethyl]propan-1-amine
CID 62106999
1-(2-iodo-1-octoxyethyl)-2-methoxybenzene
CID 114773562
1-chloro-2-[2-iodo-1-(3-methoxycyclohexyl)oxyethyl]benzene
CID 114774288
1-[2-(4,4-dimethylcyclohexyl)oxyphenyl]propan-1-amine
CID 114341276
2-[2-iodo-1-(2-methylphenyl)ethoxy]-1,7,7-trimethylbicyclo[2.2.1]heptane
CID 114774646

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4,4-dimethylcyclohexyl)oxy-2-iodoethyl]-2-methoxybenzene?
The IUPAC name of 1-[1-(4,4-dimethylcyclohexyl)oxy-2-iodoethyl]-2-methoxybenzene (CID 114775179) is 1-[1-(4,4-dimethylcyclohexyl)oxy-2-iodoethyl]-2-methoxybenzene.
What is the SMILES notation for 1-[1-(4,4-dimethylcyclohexyl)oxy-2-iodoethyl]-2-methoxybenzene?
The canonical SMILES for 1-[1-(4,4-dimethylcyclohexyl)oxy-2-iodoethyl]-2-methoxybenzene is COc1ccccc1C(CI)OC1CCC(C)(C)CC1.
What is the InChIKey of 1-[1-(4,4-dimethylcyclohexyl)oxy-2-iodoethyl]-2-methoxybenzene?
The InChIKey is HURUUYBKYKZLGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25IO2/c1-17(2)10-8-13(9-11-17)20-16(12-18)14-6-4-5-7-15(14)19-3/h4-7,13,16H,8-12H2,1-3H3.
What are the key properties of 1-[1-(4,4-dimethylcyclohexyl)oxy-2-iodoethyl]-2-methoxybenzene?
1-[1-(4,4-dimethylcyclohexyl)oxy-2-iodoethyl]-2-methoxybenzene has a molecular weight of 388.29 g/mol, XLogP of 5.16, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4,4-dimethylcyclohexyl)oxy-2-iodoethyl]-2-methoxybenzene is sourced from PubChem (CID 114775179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).