1-[2-iodo-1-(5-methyl-2-propan-2-ylcyclohexyl)oxyethyl]-2-methylbenzene

C19H29IO — CID 114772958

IUPAC1-[2-iodo-1-(5-methyl-2-propan-2-ylcyclohexyl)oxyethyl]-2-methylbenzene
SMILESCc1ccccc1C(CI)OC1CC(C)CCC1C(C)C
InChIInChI=1S/C19H29IO/c1-13(2)16-10-9-14(3)11-18(16)21-19(12-20)17-8-6-5-7-15(17)4/h5-8,13-14,16,18-19H,9-12H2,1-4H3
InChIKeyGLSFBBCMQADHCE-UHFFFAOYSA-N
MW400.34 g/mol
LogP5.95
Rot. Bonds5

About 1-[2-iodo-1-(5-methyl-2-propan-2-ylcyclohexyl)oxyethyl]-2-methylbenzene

1-[2-iodo-1-(5-methyl-2-propan-2-ylcyclohexyl)oxyethyl]-2-methylbenzene (PubChem CID 114772958) has the molecular formula C19H29IO and a molecular weight of 400.34 g/mol. Its IUPAC name is 1-[2-iodo-1-(5-methyl-2-propan-2-ylcyclohexyl)oxyethyl]-2-methylbenzene.

Molecular Properties

Compound Name1-[2-iodo-1-(5-methyl-2-propan-2-ylcyclohexyl)oxyethyl]-2-methylbenzene
PubChem CID114772958
Molecular FormulaC19H29IO
Molecular Weight400.34 g/mol
Exact Mass400.13
IUPAC Name1-[2-iodo-1-(5-methyl-2-propan-2-ylcyclohexyl)oxyethyl]-2-methylbenzene
SMILESCc1ccccc1C(CI)OC1CC(C)CCC1C(C)C
InChIInChI=1S/C19H29IO/c1-13(2)16-10-9-14(3)11-18(16)21-19(12-20)17-8-6-5-7-15(17)4/h5-8,13-14,16,18-19H,9-12H2,1-4H3
InChIKeyGLSFBBCMQADHCE-UHFFFAOYSA-N
XLogP5.95
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.34
LogP ≤ 55.95
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-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxynonylbenzene
CID 101180269
1-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxypentylbenzene
CID 101180265
4-[2-iodo-1-(2-methylphenyl)ethoxy]-2,6-dimethyloxane
CID 114775056
[(1R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(2-iodophenyl)propanoate
CID 135024955
2-(4-methylcyclohexyl)oxy-2-(2-methylphenyl)ethanamine
CID 55019101
1-[1-(cyclohexylmethoxy)-2-iodoethyl]-2-methylbenzene
CID 114773988
(1S,2R,4S)-4-methyl-1-propan-2-yl-2-propan-2-yloxycyclohexane
CID 176736545
[2-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethyl]phenyl]methanamine
CID 43101222
3,3-bis[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy]prop-1-ynylbenzene
CID 12964719
[(1R)-5-methyl-2-propan-2-ylcyclohexyl] benzoate
CID 12641355
[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] benzoate
CID 11086510
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-[2-iodo-1-(5-methyl-2-propan-2-ylcyclohexyl)oxyethyl]-2-methylbenzene?
The IUPAC name of 1-[2-iodo-1-(5-methyl-2-propan-2-ylcyclohexyl)oxyethyl]-2-methylbenzene (CID 114772958) is 1-[2-iodo-1-(5-methyl-2-propan-2-ylcyclohexyl)oxyethyl]-2-methylbenzene.
What is the SMILES notation for 1-[2-iodo-1-(5-methyl-2-propan-2-ylcyclohexyl)oxyethyl]-2-methylbenzene?
The canonical SMILES for 1-[2-iodo-1-(5-methyl-2-propan-2-ylcyclohexyl)oxyethyl]-2-methylbenzene is Cc1ccccc1C(CI)OC1CC(C)CCC1C(C)C.
What is the InChIKey of 1-[2-iodo-1-(5-methyl-2-propan-2-ylcyclohexyl)oxyethyl]-2-methylbenzene?
The InChIKey is GLSFBBCMQADHCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29IO/c1-13(2)16-10-9-14(3)11-18(16)21-19(12-20)17-8-6-5-7-15(17)4/h5-8,13-14,16,18-19H,9-12H2,1-4H3.
What are the key properties of 1-[2-iodo-1-(5-methyl-2-propan-2-ylcyclohexyl)oxyethyl]-2-methylbenzene?
1-[2-iodo-1-(5-methyl-2-propan-2-ylcyclohexyl)oxyethyl]-2-methylbenzene has a molecular weight of 400.34 g/mol, XLogP of 5.95, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-iodo-1-(5-methyl-2-propan-2-ylcyclohexyl)oxyethyl]-2-methylbenzene is sourced from PubChem (CID 114772958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).