1-[2-(2-cyclobutylethoxy)-1-iodopropan-2-yl]-4-propan-2-ylbenzene

C18H27IO — CID 106204836

IUPAC1-[2-(2-cyclobutylethoxy)-1-iodopropan-2-yl]-4-propan-2-ylbenzene
SMILESCC(C)c1ccc(C(C)(CI)OCCC2CCC2)cc1
InChIInChI=1S/C18H27IO/c1-14(2)16-7-9-17(10-8-16)18(3,13-19)20-12-11-15-5-4-6-15/h7-10,14-15H,4-6,11-13H2,1-3H3
InChIKeySSOHETMOIYHZEK-UHFFFAOYSA-N
MW386.32 g/mol
LogP5.67
Rot. Bonds7

About 1-[2-(2-cyclobutylethoxy)-1-iodopropan-2-yl]-4-propan-2-ylbenzene

1-[2-(2-cyclobutylethoxy)-1-iodopropan-2-yl]-4-propan-2-ylbenzene (PubChem CID 106204836) has the molecular formula C18H27IO and a molecular weight of 386.32 g/mol. Its IUPAC name is 1-[2-(2-cyclobutylethoxy)-1-iodopropan-2-yl]-4-propan-2-ylbenzene.

Molecular Properties

Compound Name1-[2-(2-cyclobutylethoxy)-1-iodopropan-2-yl]-4-propan-2-ylbenzene
PubChem CID106204836
Molecular FormulaC18H27IO
Molecular Weight386.32 g/mol
Exact Mass386.11
IUPAC Name1-[2-(2-cyclobutylethoxy)-1-iodopropan-2-yl]-4-propan-2-ylbenzene
SMILESCC(C)c1ccc(C(C)(CI)OCCC2CCC2)cc1
InChIInChI=1S/C18H27IO/c1-14(2)16-7-9-17(10-8-16)18(3,13-19)20-12-11-15-5-4-6-15/h7-10,14-15H,4-6,11-13H2,1-3H3
InChIKeySSOHETMOIYHZEK-UHFFFAOYSA-N
XLogP5.67
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.32
LogP ≤ 55.67
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-[1-iodo-2-(3-methylbutoxy)propan-2-yl]-4-propan-2-ylbenzene
CID 114772950
2-[[1-iodo-2-(4-propan-2-ylphenyl)propan-2-yl]oxymethyl]oxolane
CID 114773023
2-(2-cyclobutylethoxy)-N-methyl-1-(4-propan-2-ylphenyl)ethanamine
CID 106201119
1-bromo-4-[1-(2-cyclobutylethoxy)ethyl]benzene
CID 166785433
N-(cyclobutylmethyl)-1-(4-propan-2-ylphenyl)ethanamine
CID 43298332
1-[1-bromo-2-(4-methylpentoxy)propan-2-yl]-4-propan-2-ylbenzene
CID 114773400
(1S)-1-cyclopropyl-1-(4-propan-2-ylphenyl)ethanol
CID 94604529
3-cyclopentyl-1-(4-propan-2-ylphenyl)propan-1-amine
CID 43625227
1-[2-(2-cyclohexylethoxy)propan-2-yloxy]-4-(2,2,4-trimethylpentan-3-yl)benzene
CID 91554199
4-[2-(4-propan-2-ylphenoxy)ethyl]piperidine
CID 29077906
1-(1-chloro-2-cyclohexylethyl)-4-propan-2-ylbenzene
CID 63435035
N-(cyclohexylmethyl)-1-(4-propan-2-ylphenyl)ethanamine
CID 43215868

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-cyclobutylethoxy)-1-iodopropan-2-yl]-4-propan-2-ylbenzene?
The IUPAC name of 1-[2-(2-cyclobutylethoxy)-1-iodopropan-2-yl]-4-propan-2-ylbenzene (CID 106204836) is 1-[2-(2-cyclobutylethoxy)-1-iodopropan-2-yl]-4-propan-2-ylbenzene.
What is the SMILES notation for 1-[2-(2-cyclobutylethoxy)-1-iodopropan-2-yl]-4-propan-2-ylbenzene?
The canonical SMILES for 1-[2-(2-cyclobutylethoxy)-1-iodopropan-2-yl]-4-propan-2-ylbenzene is CC(C)c1ccc(C(C)(CI)OCCC2CCC2)cc1.
What is the InChIKey of 1-[2-(2-cyclobutylethoxy)-1-iodopropan-2-yl]-4-propan-2-ylbenzene?
The InChIKey is SSOHETMOIYHZEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27IO/c1-14(2)16-7-9-17(10-8-16)18(3,13-19)20-12-11-15-5-4-6-15/h7-10,14-15H,4-6,11-13H2,1-3H3.
What are the key properties of 1-[2-(2-cyclobutylethoxy)-1-iodopropan-2-yl]-4-propan-2-ylbenzene?
1-[2-(2-cyclobutylethoxy)-1-iodopropan-2-yl]-4-propan-2-ylbenzene has a molecular weight of 386.32 g/mol, XLogP of 5.67, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-cyclobutylethoxy)-1-iodopropan-2-yl]-4-propan-2-ylbenzene is sourced from PubChem (CID 106204836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).