(E)-4,4-diethoxy-1-iodo-2-methylbut-1-ene

C9H17IO2 — CID 11087298

IUPAC(E)-4,4-diethoxy-1-iodo-2-methylbut-1-ene
SMILESCCOC(C/C(C)=C/I)OCC
InChIInChI=1S/C9H17IO2/c1-4-11-9(12-5-2)6-8(3)7-10/h7,9H,4-6H2,1-3H3/b8-7+
InChIKeyVIGNPZCUXQQWTJ-BQYQJAHWSA-N
MW284.14 g/mol
LogP3.11
Rot. Bonds6

About (E)-4,4-diethoxy-1-iodo-2-methylbut-1-ene

(E)-4,4-diethoxy-1-iodo-2-methylbut-1-ene (PubChem CID 11087298) has the molecular formula C9H17IO2 and a molecular weight of 284.14 g/mol. Its IUPAC name is (E)-4,4-diethoxy-1-iodo-2-methylbut-1-ene.

Molecular Properties

Compound Name(E)-4,4-diethoxy-1-iodo-2-methylbut-1-ene
PubChem CID11087298
Molecular FormulaC9H17IO2
Molecular Weight284.14 g/mol
Exact Mass284.03
IUPAC Name(E)-4,4-diethoxy-1-iodo-2-methylbut-1-ene
SMILESCCOC(C/C(C)=C/I)OCC
InChIInChI=1S/C9H17IO2/c1-4-11-9(12-5-2)6-8(3)7-10/h7,9H,4-6H2,1-3H3/b8-7+
InChIKeyVIGNPZCUXQQWTJ-BQYQJAHWSA-N
XLogP3.11
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.14
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-4,4-diethoxy-1-iodo-2-methylbut-1-ene?
The IUPAC name of (E)-4,4-diethoxy-1-iodo-2-methylbut-1-ene (CID 11087298) is (E)-4,4-diethoxy-1-iodo-2-methylbut-1-ene.
What is the SMILES notation for (E)-4,4-diethoxy-1-iodo-2-methylbut-1-ene?
The canonical SMILES for (E)-4,4-diethoxy-1-iodo-2-methylbut-1-ene is CCOC(C/C(C)=C/I)OCC.
What is the InChIKey of (E)-4,4-diethoxy-1-iodo-2-methylbut-1-ene?
The InChIKey is VIGNPZCUXQQWTJ-BQYQJAHWSA-N. The full InChI is InChI=1S/C9H17IO2/c1-4-11-9(12-5-2)6-8(3)7-10/h7,9H,4-6H2,1-3H3/b8-7+.
What are the key properties of (E)-4,4-diethoxy-1-iodo-2-methylbut-1-ene?
(E)-4,4-diethoxy-1-iodo-2-methylbut-1-ene has a molecular weight of 284.14 g/mol, XLogP of 3.11, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4,4-diethoxy-1-iodo-2-methylbut-1-ene is sourced from PubChem (CID 11087298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).