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

C12H21IO2 — CID 23344485

IUPAC1-[(E)-1-(1-ethoxyethoxy)-3-iodoprop-2-enyl]-1-methylcyclobutane
SMILESCCOC(C)OC(/C=C/I)C1(C)CCC1
InChIInChI=1S/C12H21IO2/c1-4-14-10(2)15-11(6-9-13)12(3)7-5-8-12/h6,9-11H,4-5,7-8H2,1-3H3/b9-6+
InChIKeyHCCAFSBQLZXPSQ-RMKNXTFCSA-N
MW324.20 g/mol
LogP3.89
Rot. Bonds6

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

1-[(E)-1-(1-ethoxyethoxy)-3-iodoprop-2-enyl]-1-methylcyclobutane (PubChem CID 23344485) has the molecular formula C12H21IO2 and a molecular weight of 324.20 g/mol. Its IUPAC name is 1-[(E)-1-(1-ethoxyethoxy)-3-iodoprop-2-enyl]-1-methylcyclobutane.

Molecular Properties

Compound Name1-[(E)-1-(1-ethoxyethoxy)-3-iodoprop-2-enyl]-1-methylcyclobutane
PubChem CID23344485
Molecular FormulaC12H21IO2
Molecular Weight324.20 g/mol
Exact Mass324.06
IUPAC Name1-[(E)-1-(1-ethoxyethoxy)-3-iodoprop-2-enyl]-1-methylcyclobutane
SMILESCCOC(C)OC(/C=C/I)C1(C)CCC1
InChIInChI=1S/C12H21IO2/c1-4-14-10(2)15-11(6-9-13)12(3)7-5-8-12/h6,9-11H,4-5,7-8H2,1-3H3/b9-6+
InChIKeyHCCAFSBQLZXPSQ-RMKNXTFCSA-N
XLogP3.89
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.20
LogP ≤ 53.89
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'}

Analyze 1-[(E)-1-(1-ethoxyethoxy)-3-iodoprop-2-enyl]-1-methylcyclobutane 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 1-[(E)-1-(1-ethoxyethoxy)-3-iodoprop-2-enyl]-1-methylcyclobutane?
The IUPAC name of 1-[(E)-1-(1-ethoxyethoxy)-3-iodoprop-2-enyl]-1-methylcyclobutane (CID 23344485) is 1-[(E)-1-(1-ethoxyethoxy)-3-iodoprop-2-enyl]-1-methylcyclobutane.
What is the SMILES notation for 1-[(E)-1-(1-ethoxyethoxy)-3-iodoprop-2-enyl]-1-methylcyclobutane?
The canonical SMILES for 1-[(E)-1-(1-ethoxyethoxy)-3-iodoprop-2-enyl]-1-methylcyclobutane is CCOC(C)OC(/C=C/I)C1(C)CCC1.
What is the InChIKey of 1-[(E)-1-(1-ethoxyethoxy)-3-iodoprop-2-enyl]-1-methylcyclobutane?
The InChIKey is HCCAFSBQLZXPSQ-RMKNXTFCSA-N. The full InChI is InChI=1S/C12H21IO2/c1-4-14-10(2)15-11(6-9-13)12(3)7-5-8-12/h6,9-11H,4-5,7-8H2,1-3H3/b9-6+.
What are the key properties of 1-[(E)-1-(1-ethoxyethoxy)-3-iodoprop-2-enyl]-1-methylcyclobutane?
1-[(E)-1-(1-ethoxyethoxy)-3-iodoprop-2-enyl]-1-methylcyclobutane has a molecular weight of 324.20 g/mol, XLogP of 3.89, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-1-(1-ethoxyethoxy)-3-iodoprop-2-enyl]-1-methylcyclobutane is sourced from PubChem (CID 23344485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).