(E)-1-(1-butoxy-2-iodoethoxy)hex-2-ene

C12H23IO2 — CID 11472833

IUPAC(E)-1-(1-butoxy-2-iodoethoxy)hex-2-ene
SMILESCCC/C=C/COC(CI)OCCCC
InChIInChI=1S/C12H23IO2/c1-3-5-7-8-10-15-12(11-13)14-9-6-4-2/h7-8,12H,3-6,9-11H2,1-2H3/b8-7+
InChIKeyVZHXKZSETLDVKD-BQYQJAHWSA-N
MW326.22 g/mol
LogP3.94
Rot. Bonds10

About (E)-1-(1-butoxy-2-iodoethoxy)hex-2-ene

(E)-1-(1-butoxy-2-iodoethoxy)hex-2-ene (PubChem CID 11472833) has the molecular formula C12H23IO2 and a molecular weight of 326.22 g/mol. Its IUPAC name is (E)-1-(1-butoxy-2-iodoethoxy)hex-2-ene.

Molecular Properties

Compound Name(E)-1-(1-butoxy-2-iodoethoxy)hex-2-ene
PubChem CID11472833
Molecular FormulaC12H23IO2
Molecular Weight326.22 g/mol
Exact Mass326.07
IUPAC Name(E)-1-(1-butoxy-2-iodoethoxy)hex-2-ene
SMILESCCC/C=C/COC(CI)OCCCC
InChIInChI=1S/C12H23IO2/c1-3-5-7-8-10-15-12(11-13)14-9-6-4-2/h7-8,12H,3-6,9-11H2,1-2H3/b8-7+
InChIKeyVZHXKZSETLDVKD-BQYQJAHWSA-N
XLogP3.94
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.22
LogP ≤ 53.94
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 (E)-1-(1-butoxy-2-iodoethoxy)hex-2-ene?
The IUPAC name of (E)-1-(1-butoxy-2-iodoethoxy)hex-2-ene (CID 11472833) is (E)-1-(1-butoxy-2-iodoethoxy)hex-2-ene.
What is the SMILES notation for (E)-1-(1-butoxy-2-iodoethoxy)hex-2-ene?
The canonical SMILES for (E)-1-(1-butoxy-2-iodoethoxy)hex-2-ene is CCC/C=C/COC(CI)OCCCC.
What is the InChIKey of (E)-1-(1-butoxy-2-iodoethoxy)hex-2-ene?
The InChIKey is VZHXKZSETLDVKD-BQYQJAHWSA-N. The full InChI is InChI=1S/C12H23IO2/c1-3-5-7-8-10-15-12(11-13)14-9-6-4-2/h7-8,12H,3-6,9-11H2,1-2H3/b8-7+.
What are the key properties of (E)-1-(1-butoxy-2-iodoethoxy)hex-2-ene?
(E)-1-(1-butoxy-2-iodoethoxy)hex-2-ene has a molecular weight of 326.22 g/mol, XLogP of 3.94, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(1-butoxy-2-iodoethoxy)hex-2-ene is sourced from PubChem (CID 11472833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).