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

C13H25IO2 — CID 135086288

IUPAC3-(1-butoxy-2-iodoethoxy)hept-1-ene
SMILESC=CC(CCCC)OC(CI)OCCCC
InChIInChI=1S/C13H25IO2/c1-4-7-9-12(6-3)16-13(11-14)15-10-8-5-2/h6,12-13H,3-5,7-11H2,1-2H3
InChIKeyURNXTCLWRKZKPQ-UHFFFAOYSA-N
MW340.25 g/mol
LogP4.33
Rot. Bonds11

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

3-(1-butoxy-2-iodoethoxy)hept-1-ene (PubChem CID 135086288) has the molecular formula C13H25IO2 and a molecular weight of 340.25 g/mol. Its IUPAC name is 3-(1-butoxy-2-iodoethoxy)hept-1-ene.

Molecular Properties

Compound Name3-(1-butoxy-2-iodoethoxy)hept-1-ene
PubChem CID135086288
Molecular FormulaC13H25IO2
Molecular Weight340.25 g/mol
Exact Mass340.09
IUPAC Name3-(1-butoxy-2-iodoethoxy)hept-1-ene
SMILESC=CC(CCCC)OC(CI)OCCCC
InChIInChI=1S/C13H25IO2/c1-4-7-9-12(6-3)16-13(11-14)15-10-8-5-2/h6,12-13H,3-5,7-11H2,1-2H3
InChIKeyURNXTCLWRKZKPQ-UHFFFAOYSA-N
XLogP4.33
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.25
LogP ≤ 54.33
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 3-(1-butoxy-2-iodoethoxy)hept-1-ene?
The IUPAC name of 3-(1-butoxy-2-iodoethoxy)hept-1-ene (CID 135086288) is 3-(1-butoxy-2-iodoethoxy)hept-1-ene.
What is the SMILES notation for 3-(1-butoxy-2-iodoethoxy)hept-1-ene?
The canonical SMILES for 3-(1-butoxy-2-iodoethoxy)hept-1-ene is C=CC(CCCC)OC(CI)OCCCC.
What is the InChIKey of 3-(1-butoxy-2-iodoethoxy)hept-1-ene?
The InChIKey is URNXTCLWRKZKPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25IO2/c1-4-7-9-12(6-3)16-13(11-14)15-10-8-5-2/h6,12-13H,3-5,7-11H2,1-2H3.
What are the key properties of 3-(1-butoxy-2-iodoethoxy)hept-1-ene?
3-(1-butoxy-2-iodoethoxy)hept-1-ene has a molecular weight of 340.25 g/mol, XLogP of 4.33, 11 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)hept-1-ene is sourced from PubChem (CID 135086288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).