1-(2-ethoxyethoxy)-2-(2-iodoethylidene)cycloheptane

C13H23IO2 — CID 54009185

IUPAC1-(2-ethoxyethoxy)-2-(2-iodoethylidene)cycloheptane
SMILESCCOCCOC1CCCCCC1=CCI
InChIInChI=1S/C13H23IO2/c1-2-15-10-11-16-13-7-5-3-4-6-12(13)8-9-14/h8,13H,2-7,9-11H2,1H3
InChIKeyKRBVSHVYHIXOAO-UHFFFAOYSA-N
MW338.23 g/mol
LogP3.73
Rot. Bonds6

About 1-(2-ethoxyethoxy)-2-(2-iodoethylidene)cycloheptane

1-(2-ethoxyethoxy)-2-(2-iodoethylidene)cycloheptane (PubChem CID 54009185) has the molecular formula C13H23IO2 and a molecular weight of 338.23 g/mol. Its IUPAC name is 1-(2-ethoxyethoxy)-2-(2-iodoethylidene)cycloheptane.

Molecular Properties

Compound Name1-(2-ethoxyethoxy)-2-(2-iodoethylidene)cycloheptane
PubChem CID54009185
Molecular FormulaC13H23IO2
Molecular Weight338.23 g/mol
Exact Mass338.07
IUPAC Name1-(2-ethoxyethoxy)-2-(2-iodoethylidene)cycloheptane
SMILESCCOCCOC1CCCCCC1=CCI
InChIInChI=1S/C13H23IO2/c1-2-15-10-11-16-13-7-5-3-4-6-12(13)8-9-14/h8,13H,2-7,9-11H2,1H3
InChIKeyKRBVSHVYHIXOAO-UHFFFAOYSA-N
XLogP3.73
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.23
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-ethoxyethoxy)-2-(2-iodoethylidene)cycloheptane?
The IUPAC name of 1-(2-ethoxyethoxy)-2-(2-iodoethylidene)cycloheptane (CID 54009185) is 1-(2-ethoxyethoxy)-2-(2-iodoethylidene)cycloheptane.
What is the SMILES notation for 1-(2-ethoxyethoxy)-2-(2-iodoethylidene)cycloheptane?
The canonical SMILES for 1-(2-ethoxyethoxy)-2-(2-iodoethylidene)cycloheptane is CCOCCOC1CCCCCC1=CCI.
What is the InChIKey of 1-(2-ethoxyethoxy)-2-(2-iodoethylidene)cycloheptane?
The InChIKey is KRBVSHVYHIXOAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23IO2/c1-2-15-10-11-16-13-7-5-3-4-6-12(13)8-9-14/h8,13H,2-7,9-11H2,1H3.
What are the key properties of 1-(2-ethoxyethoxy)-2-(2-iodoethylidene)cycloheptane?
1-(2-ethoxyethoxy)-2-(2-iodoethylidene)cycloheptane has a molecular weight of 338.23 g/mol, XLogP of 3.73, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethoxyethoxy)-2-(2-iodoethylidene)cycloheptane is sourced from PubChem (CID 54009185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).