2-[(E)-5-(1-ethoxyethoxy)-7-iodohept-6-enyl]bicyclo[3.2.1]octane

C19H33IO2 — CID 21325426

IUPAC2-[(E)-5-(1-ethoxyethoxy)-7-iodohept-6-enyl]bicyclo[3.2.1]octane
SMILESCCOC(C)OC(/C=C/I)CCCCC1CCC2CCC1C2
InChIInChI=1S/C19H33IO2/c1-3-21-15(2)22-19(12-13-20)7-5-4-6-17-10-8-16-9-11-18(17)14-16/h12-13,15-19H,3-11,14H2,1-2H3/b13-12+
InChIKeyKYWSOTHMEZJYOD-OUKQBFOZSA-N
MW420.38 g/mol
LogP6.09
Rot. Bonds10

About 2-[(E)-5-(1-ethoxyethoxy)-7-iodohept-6-enyl]bicyclo[3.2.1]octane

2-[(E)-5-(1-ethoxyethoxy)-7-iodohept-6-enyl]bicyclo[3.2.1]octane (PubChem CID 21325426) has the molecular formula C19H33IO2 and a molecular weight of 420.38 g/mol. Its IUPAC name is 2-[(E)-5-(1-ethoxyethoxy)-7-iodohept-6-enyl]bicyclo[3.2.1]octane.

Molecular Properties

Compound Name2-[(E)-5-(1-ethoxyethoxy)-7-iodohept-6-enyl]bicyclo[3.2.1]octane
PubChem CID21325426
Molecular FormulaC19H33IO2
Molecular Weight420.38 g/mol
Exact Mass420.15
IUPAC Name2-[(E)-5-(1-ethoxyethoxy)-7-iodohept-6-enyl]bicyclo[3.2.1]octane
SMILESCCOC(C)OC(/C=C/I)CCCCC1CCC2CCC1C2
InChIInChI=1S/C19H33IO2/c1-3-21-15(2)22-19(12-13-20)7-5-4-6-17-10-8-16-9-11-18(17)14-16/h12-13,15-19H,3-11,14H2,1-2H3/b13-12+
InChIKeyKYWSOTHMEZJYOD-OUKQBFOZSA-N
XLogP6.09
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.38
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[(E)-5-(1-ethoxyethoxy)-7-iodohept-6-enyl]bicyclo[3.2.1]octane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-5-(1-ethoxyethoxy)-7-iodohept-6-enyl]bicyclo[3.2.1]octane?
The IUPAC name of 2-[(E)-5-(1-ethoxyethoxy)-7-iodohept-6-enyl]bicyclo[3.2.1]octane (CID 21325426) is 2-[(E)-5-(1-ethoxyethoxy)-7-iodohept-6-enyl]bicyclo[3.2.1]octane.
What is the SMILES notation for 2-[(E)-5-(1-ethoxyethoxy)-7-iodohept-6-enyl]bicyclo[3.2.1]octane?
The canonical SMILES for 2-[(E)-5-(1-ethoxyethoxy)-7-iodohept-6-enyl]bicyclo[3.2.1]octane is CCOC(C)OC(/C=C/I)CCCCC1CCC2CCC1C2.
What is the InChIKey of 2-[(E)-5-(1-ethoxyethoxy)-7-iodohept-6-enyl]bicyclo[3.2.1]octane?
The InChIKey is KYWSOTHMEZJYOD-OUKQBFOZSA-N. The full InChI is InChI=1S/C19H33IO2/c1-3-21-15(2)22-19(12-13-20)7-5-4-6-17-10-8-16-9-11-18(17)14-16/h12-13,15-19H,3-11,14H2,1-2H3/b13-12+.
What are the key properties of 2-[(E)-5-(1-ethoxyethoxy)-7-iodohept-6-enyl]bicyclo[3.2.1]octane?
2-[(E)-5-(1-ethoxyethoxy)-7-iodohept-6-enyl]bicyclo[3.2.1]octane has a molecular weight of 420.38 g/mol, XLogP of 6.09, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-5-(1-ethoxyethoxy)-7-iodohept-6-enyl]bicyclo[3.2.1]octane is sourced from PubChem (CID 21325426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).