3-(1-butoxy-2-iodoethoxy)-1,2-dimethylcyclopentene

C13H23IO2 — CID 166569632

IUPAC3-(1-butoxy-2-iodoethoxy)-1,2-dimethylcyclopentene
SMILESCCCCOC(CI)OC1CCC(C)=C1C
InChIInChI=1S/C13H23IO2/c1-4-5-8-15-13(9-14)16-12-7-6-10(2)11(12)3/h12-13H,4-9H2,1-3H3
InChIKeyBCOKRHXJQXPFNU-UHFFFAOYSA-N
MW338.23 g/mol
LogP4.08
Rot. Bonds7

About 3-(1-butoxy-2-iodoethoxy)-1,2-dimethylcyclopentene

3-(1-butoxy-2-iodoethoxy)-1,2-dimethylcyclopentene (PubChem CID 166569632) has the molecular formula C13H23IO2 and a molecular weight of 338.23 g/mol. Its IUPAC name is 3-(1-butoxy-2-iodoethoxy)-1,2-dimethylcyclopentene.

Molecular Properties

Compound Name3-(1-butoxy-2-iodoethoxy)-1,2-dimethylcyclopentene
PubChem CID166569632
Molecular FormulaC13H23IO2
Molecular Weight338.23 g/mol
Exact Mass338.07
IUPAC Name3-(1-butoxy-2-iodoethoxy)-1,2-dimethylcyclopentene
SMILESCCCCOC(CI)OC1CCC(C)=C1C
InChIInChI=1S/C13H23IO2/c1-4-5-8-15-13(9-14)16-12-7-6-10(2)11(12)3/h12-13H,4-9H2,1-3H3
InChIKeyBCOKRHXJQXPFNU-UHFFFAOYSA-N
XLogP4.08
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.23
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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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Related Compounds

1-(1-Ethoxyethoxy)-2-(2-iodoethylidene)cycloheptane
CID 70636311
(3E,8S,9E)-1-iodo-8-(1-methoxyethoxy)-4,10-dimethyltetradeca-3,9-diene
CID 121338767
3-(1-Ethoxy-2-iodoethoxy)-1-methylcyclopentene
CID 166569635
3-(2-Iodo-1-propan-2-yloxyethoxy)-1,2-dimethylcyclopentene
CID 166569642
3-(2-Iodo-1-propan-2-yloxyethoxy)-1-methylcyclopentene
CID 166569645
3-(1-Butoxy-2-iodoethoxy)-1-methylcyclopentene
CID 166569658
3-(2-Iodo-1-propoxyethoxy)-1-methylcyclopentene
CID 166569661
3-[2-Bromo-1-(2-methylpropoxy)ethoxy]-1,2-dimethylcyclopentene
CID 166569662
3-[2-Iodo-1-(2-methylpropoxy)ethoxy]-1-methylcyclopentene
CID 166569663
3-(2-Bromo-1-propoxyethoxy)-1,2-dimethylcyclopentene
CID 166569664
3-(2-Iodo-1-propan-2-yloxyethoxy)-1,2,5-trimethylcyclopentene
CID 166569666
3-(1-Ethoxy-2-iodoethoxy)-1,2-dimethylcyclopentene
CID 166569674

Frequently Asked Questions

What is the IUPAC name of 3-(1-butoxy-2-iodoethoxy)-1,2-dimethylcyclopentene?
The IUPAC name of 3-(1-butoxy-2-iodoethoxy)-1,2-dimethylcyclopentene (CID 166569632) is 3-(1-butoxy-2-iodoethoxy)-1,2-dimethylcyclopentene.
What is the SMILES notation for 3-(1-butoxy-2-iodoethoxy)-1,2-dimethylcyclopentene?
The canonical SMILES for 3-(1-butoxy-2-iodoethoxy)-1,2-dimethylcyclopentene is CCCCOC(CI)OC1CCC(C)=C1C.
What is the InChIKey of 3-(1-butoxy-2-iodoethoxy)-1,2-dimethylcyclopentene?
The InChIKey is BCOKRHXJQXPFNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23IO2/c1-4-5-8-15-13(9-14)16-12-7-6-10(2)11(12)3/h12-13H,4-9H2,1-3H3.
What are the key properties of 3-(1-butoxy-2-iodoethoxy)-1,2-dimethylcyclopentene?
3-(1-butoxy-2-iodoethoxy)-1,2-dimethylcyclopentene has a molecular weight of 338.23 g/mol, XLogP of 4.08, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-butoxy-2-iodoethoxy)-1,2-dimethylcyclopentene is sourced from PubChem (CID 166569632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).