3-[3-[(E)-1-(1-ethoxyethoxy)-3-iodoprop-2-enyl]cyclobutyl]propylcyclohexane

C20H35IO2 — CID 23344541

IUPAC3-[3-[(E)-1-(1-ethoxyethoxy)-3-iodoprop-2-enyl]cyclobutyl]propylcyclohexane
SMILESCCOC(C)OC(/C=C/I)C1CC(CCCC2CCCCC2)C1
InChIInChI=1S/C20H35IO2/c1-3-22-16(2)23-20(12-13-21)19-14-18(15-19)11-7-10-17-8-5-4-6-9-17/h12-13,16-20H,3-11,14-15H2,1-2H3/b13-12+
InChIKeyBVKIPXAVUOQLOC-OUKQBFOZSA-N
MW434.40 g/mol
LogP6.48
Rot. Bonds10

About 3-[3-[(E)-1-(1-ethoxyethoxy)-3-iodoprop-2-enyl]cyclobutyl]propylcyclohexane

3-[3-[(E)-1-(1-ethoxyethoxy)-3-iodoprop-2-enyl]cyclobutyl]propylcyclohexane (PubChem CID 23344541) has the molecular formula C20H35IO2 and a molecular weight of 434.40 g/mol. Its IUPAC name is 3-[3-[(E)-1-(1-ethoxyethoxy)-3-iodoprop-2-enyl]cyclobutyl]propylcyclohexane.

Molecular Properties

Compound Name3-[3-[(E)-1-(1-ethoxyethoxy)-3-iodoprop-2-enyl]cyclobutyl]propylcyclohexane
PubChem CID23344541
Molecular FormulaC20H35IO2
Molecular Weight434.40 g/mol
Exact Mass434.17
IUPAC Name3-[3-[(E)-1-(1-ethoxyethoxy)-3-iodoprop-2-enyl]cyclobutyl]propylcyclohexane
SMILESCCOC(C)OC(/C=C/I)C1CC(CCCC2CCCCC2)C1
InChIInChI=1S/C20H35IO2/c1-3-22-16(2)23-20(12-13-21)19-14-18(15-19)11-7-10-17-8-5-4-6-9-17/h12-13,16-20H,3-11,14-15H2,1-2H3/b13-12+
InChIKeyBVKIPXAVUOQLOC-OUKQBFOZSA-N
XLogP6.48
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.40
LogP ≤ 56.48
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 3-[3-[(E)-1-(1-ethoxyethoxy)-3-iodoprop-2-enyl]cyclobutyl]propylcyclohexane?
The IUPAC name of 3-[3-[(E)-1-(1-ethoxyethoxy)-3-iodoprop-2-enyl]cyclobutyl]propylcyclohexane (CID 23344541) is 3-[3-[(E)-1-(1-ethoxyethoxy)-3-iodoprop-2-enyl]cyclobutyl]propylcyclohexane.
What is the SMILES notation for 3-[3-[(E)-1-(1-ethoxyethoxy)-3-iodoprop-2-enyl]cyclobutyl]propylcyclohexane?
The canonical SMILES for 3-[3-[(E)-1-(1-ethoxyethoxy)-3-iodoprop-2-enyl]cyclobutyl]propylcyclohexane is CCOC(C)OC(/C=C/I)C1CC(CCCC2CCCCC2)C1.
What is the InChIKey of 3-[3-[(E)-1-(1-ethoxyethoxy)-3-iodoprop-2-enyl]cyclobutyl]propylcyclohexane?
The InChIKey is BVKIPXAVUOQLOC-OUKQBFOZSA-N. The full InChI is InChI=1S/C20H35IO2/c1-3-22-16(2)23-20(12-13-21)19-14-18(15-19)11-7-10-17-8-5-4-6-9-17/h12-13,16-20H,3-11,14-15H2,1-2H3/b13-12+.
What are the key properties of 3-[3-[(E)-1-(1-ethoxyethoxy)-3-iodoprop-2-enyl]cyclobutyl]propylcyclohexane?
3-[3-[(E)-1-(1-ethoxyethoxy)-3-iodoprop-2-enyl]cyclobutyl]propylcyclohexane has a molecular weight of 434.40 g/mol, XLogP of 6.48, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(E)-1-(1-ethoxyethoxy)-3-iodoprop-2-enyl]cyclobutyl]propylcyclohexane is sourced from PubChem (CID 23344541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).