1-(1-ethoxyethoxy)-2-(iodomethylidene)cycloheptane

C12H21IO2 — CID 71444320

IUPAC1-(1-ethoxyethoxy)-2-(iodomethylidene)cycloheptane
SMILESCCOC(C)OC1CCCCCC1=CI
InChIInChI=1S/C12H21IO2/c1-3-14-10(2)15-12-8-6-4-5-7-11(12)9-13/h9-10,12H,3-8H2,1-2H3
InChIKeyHPKRVBRMZYYWMJ-UHFFFAOYSA-N
MW324.20 g/mol
LogP4.04
Rot. Bonds4

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

1-(1-ethoxyethoxy)-2-(iodomethylidene)cycloheptane (PubChem CID 71444320) has the molecular formula C12H21IO2 and a molecular weight of 324.20 g/mol. Its IUPAC name is 1-(1-ethoxyethoxy)-2-(iodomethylidene)cycloheptane.

Molecular Properties

Compound Name1-(1-ethoxyethoxy)-2-(iodomethylidene)cycloheptane
PubChem CID71444320
Molecular FormulaC12H21IO2
Molecular Weight324.20 g/mol
Exact Mass324.06
IUPAC Name1-(1-ethoxyethoxy)-2-(iodomethylidene)cycloheptane
SMILESCCOC(C)OC1CCCCCC1=CI
InChIInChI=1S/C12H21IO2/c1-3-14-10(2)15-12-8-6-4-5-7-11(12)9-13/h9-10,12H,3-8H2,1-2H3
InChIKeyHPKRVBRMZYYWMJ-UHFFFAOYSA-N
XLogP4.04
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.20
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(1-ethoxyethoxy)-2-(iodomethylidene)cycloheptane?
The IUPAC name of 1-(1-ethoxyethoxy)-2-(iodomethylidene)cycloheptane (CID 71444320) is 1-(1-ethoxyethoxy)-2-(iodomethylidene)cycloheptane.
What is the SMILES notation for 1-(1-ethoxyethoxy)-2-(iodomethylidene)cycloheptane?
The canonical SMILES for 1-(1-ethoxyethoxy)-2-(iodomethylidene)cycloheptane is CCOC(C)OC1CCCCCC1=CI.
What is the InChIKey of 1-(1-ethoxyethoxy)-2-(iodomethylidene)cycloheptane?
The InChIKey is HPKRVBRMZYYWMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21IO2/c1-3-14-10(2)15-12-8-6-4-5-7-11(12)9-13/h9-10,12H,3-8H2,1-2H3.
What are the key properties of 1-(1-ethoxyethoxy)-2-(iodomethylidene)cycloheptane?
1-(1-ethoxyethoxy)-2-(iodomethylidene)cycloheptane has a molecular weight of 324.20 g/mol, XLogP of 4.04, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-ethoxyethoxy)-2-(iodomethylidene)cycloheptane is sourced from PubChem (CID 71444320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).