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

C22H39IO2 — CID 23344487

IUPAC3-[3-[(E)-1-(1-ethoxyethoxy)-3-iodoprop-2-enyl]-1-ethylcyclobutyl]propylcyclohexane
SMILESCCOC(C)OC(/C=C/I)C1CC(CC)(CCCC2CCCCC2)C1
InChIInChI=1S/C22H39IO2/c1-4-22(14-9-12-19-10-7-6-8-11-19)16-20(17-22)21(13-15-23)25-18(3)24-5-2/h13,15,18-21H,4-12,14,16-17H2,1-3H3/b15-13+
InChIKeyMEZLKHRZSWQWBY-FYWRMAATSA-N
MW462.46 g/mol
LogP7.26
Rot. Bonds11

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

3-[3-[(E)-1-(1-ethoxyethoxy)-3-iodoprop-2-enyl]-1-ethylcyclobutyl]propylcyclohexane (PubChem CID 23344487) has the molecular formula C22H39IO2 and a molecular weight of 462.46 g/mol. Its IUPAC name is 3-[3-[(E)-1-(1-ethoxyethoxy)-3-iodoprop-2-enyl]-1-ethylcyclobutyl]propylcyclohexane.

Molecular Properties

Compound Name3-[3-[(E)-1-(1-ethoxyethoxy)-3-iodoprop-2-enyl]-1-ethylcyclobutyl]propylcyclohexane
PubChem CID23344487
Molecular FormulaC22H39IO2
Molecular Weight462.46 g/mol
Exact Mass462.20
IUPAC Name3-[3-[(E)-1-(1-ethoxyethoxy)-3-iodoprop-2-enyl]-1-ethylcyclobutyl]propylcyclohexane
SMILESCCOC(C)OC(/C=C/I)C1CC(CC)(CCCC2CCCCC2)C1
InChIInChI=1S/C22H39IO2/c1-4-22(14-9-12-19-10-7-6-8-11-19)16-20(17-22)21(13-15-23)25-18(3)24-5-2/h13,15,18-21H,4-12,14,16-17H2,1-3H3/b15-13+
InChIKeyMEZLKHRZSWQWBY-FYWRMAATSA-N
XLogP7.26
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.46
LogP ≤ 57.26
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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Related Compounds

2-[(E)-1-(1-ethoxyethoxy)-3-iodoprop-2-enyl]spiro[3.3]heptane
CID 20320769
3-[(E)-1-(1-ethoxyethoxy)-3-iodoprop-2-enyl]spiro[5.5]undecane
CID 20320771
[(E)-1-(1-ethoxyethoxy)-3-iodoprop-2-enyl]cyclohexane
CID 20336688
1-iodo-3-(1-ethoxyethoxy)-3-(3-ethylcyclobutyl)-1E-propene
CID 23344462
1-(cyclobutylmethyl)-3-[(E)-1-(1-ethoxyethoxy)-3-iodoprop-2-enyl]cyclobutane
CID 23344468
5-[3-[(E)-1-(1-ethoxyethoxy)-3-iodoprop-2-enyl]cyclobutyl]pentylcyclododecane
CID 23344506
1-cyclobutyl-3-[(E)-1-(1-ethoxyethoxy)-3-iodoprop-2-enyl]cyclobutane
CID 23344515
1-butyl-1-[(E)-1-(1-ethoxyethoxy)-3-iodoprop-2-enyl]cyclobutane
CID 23344522
1-[(E)-1-(1-ethoxyethoxy)-3-iodoprop-2-enyl]-3-ethyl-1-methylcyclobutane
CID 23344529
3-[3-[(E)-1-(1-ethoxyethoxy)-3-iodoprop-2-enyl]cyclobutyl]propylcyclohexane
CID 23344541
3-[3-[1-(1-Ethoxyethoxy)-3-iodoprop-2-enyl]cyclobutyl]propylcyclohexane
CID 53703286
1-Butyl-1-[1-(1-ethoxyethoxy)-3-iodoprop-2-enyl]cyclobutane
CID 53847966

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(E)-1-(1-ethoxyethoxy)-3-iodoprop-2-enyl]-1-ethylcyclobutyl]propylcyclohexane?
The IUPAC name of 3-[3-[(E)-1-(1-ethoxyethoxy)-3-iodoprop-2-enyl]-1-ethylcyclobutyl]propylcyclohexane (CID 23344487) is 3-[3-[(E)-1-(1-ethoxyethoxy)-3-iodoprop-2-enyl]-1-ethylcyclobutyl]propylcyclohexane.
What is the SMILES notation for 3-[3-[(E)-1-(1-ethoxyethoxy)-3-iodoprop-2-enyl]-1-ethylcyclobutyl]propylcyclohexane?
The canonical SMILES for 3-[3-[(E)-1-(1-ethoxyethoxy)-3-iodoprop-2-enyl]-1-ethylcyclobutyl]propylcyclohexane is CCOC(C)OC(/C=C/I)C1CC(CC)(CCCC2CCCCC2)C1.
What is the InChIKey of 3-[3-[(E)-1-(1-ethoxyethoxy)-3-iodoprop-2-enyl]-1-ethylcyclobutyl]propylcyclohexane?
The InChIKey is MEZLKHRZSWQWBY-FYWRMAATSA-N. The full InChI is InChI=1S/C22H39IO2/c1-4-22(14-9-12-19-10-7-6-8-11-19)16-20(17-22)21(13-15-23)25-18(3)24-5-2/h13,15,18-21H,4-12,14,16-17H2,1-3H3/b15-13+.
What are the key properties of 3-[3-[(E)-1-(1-ethoxyethoxy)-3-iodoprop-2-enyl]-1-ethylcyclobutyl]propylcyclohexane?
3-[3-[(E)-1-(1-ethoxyethoxy)-3-iodoprop-2-enyl]-1-ethylcyclobutyl]propylcyclohexane has a molecular weight of 462.46 g/mol, XLogP of 7.26, 11 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]-1-ethylcyclobutyl]propylcyclohexane is sourced from PubChem (CID 23344487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).