3-[2-iodo-1-(2-methylpropoxy)ethoxy]-1-methylcyclopentene

C12H21IO2 — CID 166569663

IUPAC3-[2-iodo-1-(2-methylpropoxy)ethoxy]-1-methylcyclopentene
SMILESCC1=CC(OC(CI)OCC(C)C)CC1
InChIInChI=1S/C12H21IO2/c1-9(2)8-14-12(7-13)15-11-5-4-10(3)6-11/h6,9,11-12H,4-5,7-8H2,1-3H3
InChIKeyASFPGWZDWUNQTB-UHFFFAOYSA-N
MW324.20 g/mol
LogP3.55
Rot. Bonds6

About 3-[2-iodo-1-(2-methylpropoxy)ethoxy]-1-methylcyclopentene

3-[2-iodo-1-(2-methylpropoxy)ethoxy]-1-methylcyclopentene (PubChem CID 166569663) has the molecular formula C12H21IO2 and a molecular weight of 324.20 g/mol. Its IUPAC name is 3-[2-iodo-1-(2-methylpropoxy)ethoxy]-1-methylcyclopentene.

Molecular Properties

Compound Name3-[2-iodo-1-(2-methylpropoxy)ethoxy]-1-methylcyclopentene
PubChem CID166569663
Molecular FormulaC12H21IO2
Molecular Weight324.20 g/mol
Exact Mass324.06
IUPAC Name3-[2-iodo-1-(2-methylpropoxy)ethoxy]-1-methylcyclopentene
SMILESCC1=CC(OC(CI)OCC(C)C)CC1
InChIInChI=1S/C12H21IO2/c1-9(2)8-14-12(7-13)15-11-5-4-10(3)6-11/h6,9,11-12H,4-5,7-8H2,1-3H3
InChIKeyASFPGWZDWUNQTB-UHFFFAOYSA-N
XLogP3.55
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 ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-iodo-1-(2-methylpropoxy)ethoxy]-1-methylcyclopentene?
The IUPAC name of 3-[2-iodo-1-(2-methylpropoxy)ethoxy]-1-methylcyclopentene (CID 166569663) is 3-[2-iodo-1-(2-methylpropoxy)ethoxy]-1-methylcyclopentene.
What is the SMILES notation for 3-[2-iodo-1-(2-methylpropoxy)ethoxy]-1-methylcyclopentene?
The canonical SMILES for 3-[2-iodo-1-(2-methylpropoxy)ethoxy]-1-methylcyclopentene is CC1=CC(OC(CI)OCC(C)C)CC1.
What is the InChIKey of 3-[2-iodo-1-(2-methylpropoxy)ethoxy]-1-methylcyclopentene?
The InChIKey is ASFPGWZDWUNQTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21IO2/c1-9(2)8-14-12(7-13)15-11-5-4-10(3)6-11/h6,9,11-12H,4-5,7-8H2,1-3H3.
What are the key properties of 3-[2-iodo-1-(2-methylpropoxy)ethoxy]-1-methylcyclopentene?
3-[2-iodo-1-(2-methylpropoxy)ethoxy]-1-methylcyclopentene has a molecular weight of 324.20 g/mol, XLogP of 3.55, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-iodo-1-(2-methylpropoxy)ethoxy]-1-methylcyclopentene is sourced from PubChem (CID 166569663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).