tert-butyl [2-cyclohexylethyl(methyl)-λ3-iodanyl]formate

C14H27IO2 — CID 163566033

IUPACtert-butyl [2-cyclohexylethyl(methyl)-λ3-iodanyl]formate
SMILESCI(CCC1CCCCC1)C(=O)OC(C)(C)C
InChIInChI=1S/C14H27IO2/c1-14(2,3)17-13(16)15(4)11-10-12-8-6-5-7-9-12/h12H,5-11H2,1-4H3
InChIKeyFVGOVNQZESOBDU-UHFFFAOYSA-N
MW354.27 g/mol
LogP5.03
Rot. Bonds4

About tert-butyl [2-cyclohexylethyl(methyl)-λ3-iodanyl]formate

tert-butyl [2-cyclohexylethyl(methyl)-λ3-iodanyl]formate (PubChem CID 163566033) has the molecular formula C14H27IO2 and a molecular weight of 354.27 g/mol. Its IUPAC name is tert-butyl [2-cyclohexylethyl(methyl)-λ3-iodanyl]formate.

Molecular Properties

Compound Nametert-butyl [2-cyclohexylethyl(methyl)-λ3-iodanyl]formate
PubChem CID163566033
Molecular FormulaC14H27IO2
Molecular Weight354.27 g/mol
Exact Mass354.11
IUPAC Nametert-butyl [2-cyclohexylethyl(methyl)-λ3-iodanyl]formate
SMILESCI(CCC1CCCCC1)C(=O)OC(C)(C)C
InChIInChI=1S/C14H27IO2/c1-14(2,3)17-13(16)15(4)11-10-12-8-6-5-7-9-12/h12H,5-11H2,1-4H3
InChIKeyFVGOVNQZESOBDU-UHFFFAOYSA-N
XLogP5.03
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.27
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'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 tert-butyl [2-cyclohexylethyl(methyl)-λ3-iodanyl]formate?
The IUPAC name of tert-butyl [2-cyclohexylethyl(methyl)-λ3-iodanyl]formate (CID 163566033) is tert-butyl [2-cyclohexylethyl(methyl)-λ3-iodanyl]formate.
What is the SMILES notation for tert-butyl [2-cyclohexylethyl(methyl)-λ3-iodanyl]formate?
The canonical SMILES for tert-butyl [2-cyclohexylethyl(methyl)-λ3-iodanyl]formate is CI(CCC1CCCCC1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl [2-cyclohexylethyl(methyl)-λ3-iodanyl]formate?
The InChIKey is FVGOVNQZESOBDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27IO2/c1-14(2,3)17-13(16)15(4)11-10-12-8-6-5-7-9-12/h12H,5-11H2,1-4H3.
What are the key properties of tert-butyl [2-cyclohexylethyl(methyl)-λ3-iodanyl]formate?
tert-butyl [2-cyclohexylethyl(methyl)-λ3-iodanyl]formate has a molecular weight of 354.27 g/mol, XLogP of 5.03, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl [2-cyclohexylethyl(methyl)-λ3-iodanyl]formate is sourced from PubChem (CID 163566033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).