1-[1-(cyclohexylmethoxy)-2-iodoethyl]-2-methylbenzene

C16H23IO — CID 114773988

IUPAC1-[1-(cyclohexylmethoxy)-2-iodoethyl]-2-methylbenzene
SMILESCc1ccccc1C(CI)OCC1CCCCC1
InChIInChI=1S/C16H23IO/c1-13-7-5-6-10-15(13)16(11-17)18-12-14-8-3-2-4-9-14/h5-7,10,14,16H,2-4,8-9,11-12H2,1H3
InChIKeySAXGUIWXBVMALT-UHFFFAOYSA-N
MW358.26 g/mol
LogP5.07
Rot. Bonds5

About 1-[1-(cyclohexylmethoxy)-2-iodoethyl]-2-methylbenzene

1-[1-(cyclohexylmethoxy)-2-iodoethyl]-2-methylbenzene (PubChem CID 114773988) has the molecular formula C16H23IO and a molecular weight of 358.26 g/mol. Its IUPAC name is 1-[1-(cyclohexylmethoxy)-2-iodoethyl]-2-methylbenzene.

Molecular Properties

Compound Name1-[1-(cyclohexylmethoxy)-2-iodoethyl]-2-methylbenzene
PubChem CID114773988
Molecular FormulaC16H23IO
Molecular Weight358.26 g/mol
Exact Mass358.08
IUPAC Name1-[1-(cyclohexylmethoxy)-2-iodoethyl]-2-methylbenzene
SMILESCc1ccccc1C(CI)OCC1CCCCC1
InChIInChI=1S/C16H23IO/c1-13-7-5-6-10-15(13)16(11-17)18-12-14-8-3-2-4-9-14/h5-7,10,14,16H,2-4,8-9,11-12H2,1H3
InChIKeySAXGUIWXBVMALT-UHFFFAOYSA-N
XLogP5.07
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.26
LogP ≤ 55.07
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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Frequently Asked Questions

What is the IUPAC name of 1-[1-(cyclohexylmethoxy)-2-iodoethyl]-2-methylbenzene?
The IUPAC name of 1-[1-(cyclohexylmethoxy)-2-iodoethyl]-2-methylbenzene (CID 114773988) is 1-[1-(cyclohexylmethoxy)-2-iodoethyl]-2-methylbenzene.
What is the SMILES notation for 1-[1-(cyclohexylmethoxy)-2-iodoethyl]-2-methylbenzene?
The canonical SMILES for 1-[1-(cyclohexylmethoxy)-2-iodoethyl]-2-methylbenzene is Cc1ccccc1C(CI)OCC1CCCCC1.
What is the InChIKey of 1-[1-(cyclohexylmethoxy)-2-iodoethyl]-2-methylbenzene?
The InChIKey is SAXGUIWXBVMALT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23IO/c1-13-7-5-6-10-15(13)16(11-17)18-12-14-8-3-2-4-9-14/h5-7,10,14,16H,2-4,8-9,11-12H2,1H3.
What are the key properties of 1-[1-(cyclohexylmethoxy)-2-iodoethyl]-2-methylbenzene?
1-[1-(cyclohexylmethoxy)-2-iodoethyl]-2-methylbenzene has a molecular weight of 358.26 g/mol, XLogP of 5.07, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(cyclohexylmethoxy)-2-iodoethyl]-2-methylbenzene is sourced from PubChem (CID 114773988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).