2-[(E)-1-iodo-4-methyloct-1-enoxy]oxane

C14H25IO2 — CID 88618372

IUPAC2-[(E)-1-iodo-4-methyloct-1-enoxy]oxane
SMILESCCCCC(C)C/C=C(/I)OC1CCCCO1
InChIInChI=1S/C14H25IO2/c1-3-4-7-12(2)9-10-13(15)17-14-8-5-6-11-16-14/h10,12,14H,3-9,11H2,1-2H3/b13-10-
InChIKeyBCEGAWYEKLZDOQ-RAXLEYEMSA-N
MW352.26 g/mol
LogP5.02
Rot. Bonds7

About 2-[(E)-1-iodo-4-methyloct-1-enoxy]oxane

2-[(E)-1-iodo-4-methyloct-1-enoxy]oxane (PubChem CID 88618372) has the molecular formula C14H25IO2 and a molecular weight of 352.26 g/mol. Its IUPAC name is 2-[(E)-1-iodo-4-methyloct-1-enoxy]oxane.

Molecular Properties

Compound Name2-[(E)-1-iodo-4-methyloct-1-enoxy]oxane
PubChem CID88618372
Molecular FormulaC14H25IO2
Molecular Weight352.26 g/mol
Exact Mass352.09
IUPAC Name2-[(E)-1-iodo-4-methyloct-1-enoxy]oxane
SMILESCCCCC(C)C/C=C(/I)OC1CCCCO1
InChIInChI=1S/C14H25IO2/c1-3-4-7-12(2)9-10-13(15)17-14-8-5-6-11-16-14/h10,12,14H,3-9,11H2,1-2H3/b13-10-
InChIKeyBCEGAWYEKLZDOQ-RAXLEYEMSA-N
XLogP5.02
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.26
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-1-iodo-4-methyloct-1-enoxy]oxane?
The IUPAC name of 2-[(E)-1-iodo-4-methyloct-1-enoxy]oxane (CID 88618372) is 2-[(E)-1-iodo-4-methyloct-1-enoxy]oxane.
What is the SMILES notation for 2-[(E)-1-iodo-4-methyloct-1-enoxy]oxane?
The canonical SMILES for 2-[(E)-1-iodo-4-methyloct-1-enoxy]oxane is CCCCC(C)C/C=C(/I)OC1CCCCO1.
What is the InChIKey of 2-[(E)-1-iodo-4-methyloct-1-enoxy]oxane?
The InChIKey is BCEGAWYEKLZDOQ-RAXLEYEMSA-N. The full InChI is InChI=1S/C14H25IO2/c1-3-4-7-12(2)9-10-13(15)17-14-8-5-6-11-16-14/h10,12,14H,3-9,11H2,1-2H3/b13-10-.
What are the key properties of 2-[(E)-1-iodo-4-methyloct-1-enoxy]oxane?
2-[(E)-1-iodo-4-methyloct-1-enoxy]oxane has a molecular weight of 352.26 g/mol, XLogP of 5.02, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-1-iodo-4-methyloct-1-enoxy]oxane is sourced from PubChem (CID 88618372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).