2-[[4-tert-butyl-1-(iodomethyl)cyclohexyl]oxymethyl]oxolane

C16H29IO2 — CID 114773000

IUPAC2-[[4-tert-butyl-1-(iodomethyl)cyclohexyl]oxymethyl]oxolane
SMILESCC(C)(C)C1CCC(CI)(OCC2CCCO2)CC1
InChIInChI=1S/C16H29IO2/c1-15(2,3)13-6-8-16(12-17,9-7-13)19-11-14-5-4-10-18-14/h13-14H,4-12H2,1-3H3
InChIKeyMVEIJEIWRADDNU-UHFFFAOYSA-N
MW380.31 g/mol
LogP4.59
Rot. Bonds4

About 2-[[4-tert-butyl-1-(iodomethyl)cyclohexyl]oxymethyl]oxolane

2-[[4-tert-butyl-1-(iodomethyl)cyclohexyl]oxymethyl]oxolane (PubChem CID 114773000) has the molecular formula C16H29IO2 and a molecular weight of 380.31 g/mol. Its IUPAC name is 2-[[4-tert-butyl-1-(iodomethyl)cyclohexyl]oxymethyl]oxolane.

Molecular Properties

Compound Name2-[[4-tert-butyl-1-(iodomethyl)cyclohexyl]oxymethyl]oxolane
PubChem CID114773000
Molecular FormulaC16H29IO2
Molecular Weight380.31 g/mol
Exact Mass380.12
IUPAC Name2-[[4-tert-butyl-1-(iodomethyl)cyclohexyl]oxymethyl]oxolane
SMILESCC(C)(C)C1CCC(CI)(OCC2CCCO2)CC1
InChIInChI=1S/C16H29IO2/c1-15(2,3)13-6-8-16(12-17,9-7-13)19-11-14-5-4-10-18-14/h13-14H,4-12H2,1-3H3
InChIKeyMVEIJEIWRADDNU-UHFFFAOYSA-N
XLogP4.59
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.31
LogP ≤ 54.59
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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Frequently Asked Questions

What is the IUPAC name of 2-[[4-tert-butyl-1-(iodomethyl)cyclohexyl]oxymethyl]oxolane?
The IUPAC name of 2-[[4-tert-butyl-1-(iodomethyl)cyclohexyl]oxymethyl]oxolane (CID 114773000) is 2-[[4-tert-butyl-1-(iodomethyl)cyclohexyl]oxymethyl]oxolane.
What is the SMILES notation for 2-[[4-tert-butyl-1-(iodomethyl)cyclohexyl]oxymethyl]oxolane?
The canonical SMILES for 2-[[4-tert-butyl-1-(iodomethyl)cyclohexyl]oxymethyl]oxolane is CC(C)(C)C1CCC(CI)(OCC2CCCO2)CC1.
What is the InChIKey of 2-[[4-tert-butyl-1-(iodomethyl)cyclohexyl]oxymethyl]oxolane?
The InChIKey is MVEIJEIWRADDNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29IO2/c1-15(2,3)13-6-8-16(12-17,9-7-13)19-11-14-5-4-10-18-14/h13-14H,4-12H2,1-3H3.
What are the key properties of 2-[[4-tert-butyl-1-(iodomethyl)cyclohexyl]oxymethyl]oxolane?
2-[[4-tert-butyl-1-(iodomethyl)cyclohexyl]oxymethyl]oxolane has a molecular weight of 380.31 g/mol, XLogP of 4.59, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-tert-butyl-1-(iodomethyl)cyclohexyl]oxymethyl]oxolane is sourced from PubChem (CID 114773000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).