2-[(E,3S)-1-iodooct-1-en-3-yl]oxyoxane

C13H23IO2 — CID 14077178

IUPAC2-[(E,3S)-1-iodooct-1-en-3-yl]oxyoxane
SMILESCCCCC[C@@H](/C=C/I)OC1CCCCO1
InChIInChI=1S/C13H23IO2/c1-2-3-4-7-12(9-10-14)16-13-8-5-6-11-15-13/h9-10,12-13H,2-8,11H2,1H3/b10-9+/t12-,13?/m0/s1
InChIKeyFNXUKCWACHTQBU-GOLROBSKSA-N
MW338.23 g/mol
LogP4.43
Rot. Bonds7

About 2-[(E,3S)-1-iodooct-1-en-3-yl]oxyoxane

2-[(E,3S)-1-iodooct-1-en-3-yl]oxyoxane (PubChem CID 14077178) has the molecular formula C13H23IO2 and a molecular weight of 338.23 g/mol. Its IUPAC name is 2-[(E,3S)-1-iodooct-1-en-3-yl]oxyoxane.

Molecular Properties

Compound Name2-[(E,3S)-1-iodooct-1-en-3-yl]oxyoxane
PubChem CID14077178
Molecular FormulaC13H23IO2
Molecular Weight338.23 g/mol
Exact Mass338.07
IUPAC Name2-[(E,3S)-1-iodooct-1-en-3-yl]oxyoxane
SMILESCCCCC[C@@H](/C=C/I)OC1CCCCO1
InChIInChI=1S/C13H23IO2/c1-2-3-4-7-12(9-10-14)16-13-8-5-6-11-15-13/h9-10,12-13H,2-8,11H2,1H3/b10-9+/t12-,13?/m0/s1
InChIKeyFNXUKCWACHTQBU-GOLROBSKSA-N
XLogP4.43
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 ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(E,3S)-1-iodooct-1-en-3-yl]oxyoxane?
The IUPAC name of 2-[(E,3S)-1-iodooct-1-en-3-yl]oxyoxane (CID 14077178) is 2-[(E,3S)-1-iodooct-1-en-3-yl]oxyoxane.
What is the SMILES notation for 2-[(E,3S)-1-iodooct-1-en-3-yl]oxyoxane?
The canonical SMILES for 2-[(E,3S)-1-iodooct-1-en-3-yl]oxyoxane is CCCCC[C@@H](/C=C/I)OC1CCCCO1.
What is the InChIKey of 2-[(E,3S)-1-iodooct-1-en-3-yl]oxyoxane?
The InChIKey is FNXUKCWACHTQBU-GOLROBSKSA-N. The full InChI is InChI=1S/C13H23IO2/c1-2-3-4-7-12(9-10-14)16-13-8-5-6-11-15-13/h9-10,12-13H,2-8,11H2,1H3/b10-9+/t12-,13?/m0/s1.
What are the key properties of 2-[(E,3S)-1-iodooct-1-en-3-yl]oxyoxane?
2-[(E,3S)-1-iodooct-1-en-3-yl]oxyoxane has a molecular weight of 338.23 g/mol, XLogP of 4.43, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E,3S)-1-iodooct-1-en-3-yl]oxyoxane is sourced from PubChem (CID 14077178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).