1-(1-butoxy-2-iodoethoxy)-3-methylbut-2-ene

C11H21IO2 — CID 10968977

IUPAC1-(1-butoxy-2-iodoethoxy)-3-methylbut-2-ene
SMILESCCCCOC(CI)OCC=C(C)C
InChIInChI=1S/C11H21IO2/c1-4-5-7-13-11(9-12)14-8-6-10(2)3/h6,11H,4-5,7-9H2,1-3H3
InChIKeyOMJMWKNBIONJNN-UHFFFAOYSA-N
MW312.19 g/mol
LogP3.55
Rot. Bonds8

About 1-(1-butoxy-2-iodoethoxy)-3-methylbut-2-ene

1-(1-butoxy-2-iodoethoxy)-3-methylbut-2-ene (PubChem CID 10968977) has the molecular formula C11H21IO2 and a molecular weight of 312.19 g/mol. Its IUPAC name is 1-(1-butoxy-2-iodoethoxy)-3-methylbut-2-ene.

Molecular Properties

Compound Name1-(1-butoxy-2-iodoethoxy)-3-methylbut-2-ene
PubChem CID10968977
Molecular FormulaC11H21IO2
Molecular Weight312.19 g/mol
Exact Mass312.06
IUPAC Name1-(1-butoxy-2-iodoethoxy)-3-methylbut-2-ene
SMILESCCCCOC(CI)OCC=C(C)C
InChIInChI=1S/C11H21IO2/c1-4-5-7-13-11(9-12)14-8-6-10(2)3/h6,11H,4-5,7-9H2,1-3H3
InChIKeyOMJMWKNBIONJNN-UHFFFAOYSA-N
XLogP3.55
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.19
LogP ≤ 53.55
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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Frequently Asked Questions

What is the IUPAC name of 1-(1-butoxy-2-iodoethoxy)-3-methylbut-2-ene?
The IUPAC name of 1-(1-butoxy-2-iodoethoxy)-3-methylbut-2-ene (CID 10968977) is 1-(1-butoxy-2-iodoethoxy)-3-methylbut-2-ene.
What is the SMILES notation for 1-(1-butoxy-2-iodoethoxy)-3-methylbut-2-ene?
The canonical SMILES for 1-(1-butoxy-2-iodoethoxy)-3-methylbut-2-ene is CCCCOC(CI)OCC=C(C)C.
What is the InChIKey of 1-(1-butoxy-2-iodoethoxy)-3-methylbut-2-ene?
The InChIKey is OMJMWKNBIONJNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21IO2/c1-4-5-7-13-11(9-12)14-8-6-10(2)3/h6,11H,4-5,7-9H2,1-3H3.
What are the key properties of 1-(1-butoxy-2-iodoethoxy)-3-methylbut-2-ene?
1-(1-butoxy-2-iodoethoxy)-3-methylbut-2-ene has a molecular weight of 312.19 g/mol, XLogP of 3.55, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-butoxy-2-iodoethoxy)-3-methylbut-2-ene is sourced from PubChem (CID 10968977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).