(E)-1-(3-ethoxybutan-2-yloxy)-4,4-difluorohex-2-ene

C12H22F2O2 — CID 88975413

IUPAC(E)-1-(3-ethoxybutan-2-yloxy)-4,4-difluorohex-2-ene
SMILESCCOC(C)C(C)OC/C=C/C(F)(F)CC
InChIInChI=1S/C12H22F2O2/c1-5-12(13,14)8-7-9-16-11(4)10(3)15-6-2/h7-8,10-11H,5-6,9H2,1-4H3/b8-7+
InChIKeyRSUFHMNYRAVELS-BQYQJAHWSA-N
MW236.30 g/mol
LogP3.42
Rot. Bonds8

About (E)-1-(3-ethoxybutan-2-yloxy)-4,4-difluorohex-2-ene

(E)-1-(3-ethoxybutan-2-yloxy)-4,4-difluorohex-2-ene (PubChem CID 88975413) has the molecular formula C12H22F2O2 and a molecular weight of 236.30 g/mol. Its IUPAC name is (E)-1-(3-ethoxybutan-2-yloxy)-4,4-difluorohex-2-ene.

Molecular Properties

Compound Name(E)-1-(3-ethoxybutan-2-yloxy)-4,4-difluorohex-2-ene
PubChem CID88975413
Molecular FormulaC12H22F2O2
Molecular Weight236.30 g/mol
Exact Mass236.16
IUPAC Name(E)-1-(3-ethoxybutan-2-yloxy)-4,4-difluorohex-2-ene
SMILESCCOC(C)C(C)OC/C=C/C(F)(F)CC
InChIInChI=1S/C12H22F2O2/c1-5-12(13,14)8-7-9-16-11(4)10(3)15-6-2/h7-8,10-11H,5-6,9H2,1-4H3/b8-7+
InChIKeyRSUFHMNYRAVELS-BQYQJAHWSA-N
XLogP3.42
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.30
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-1-(3-ethoxybutan-2-yloxy)-4,4-difluorohex-2-ene?
The IUPAC name of (E)-1-(3-ethoxybutan-2-yloxy)-4,4-difluorohex-2-ene (CID 88975413) is (E)-1-(3-ethoxybutan-2-yloxy)-4,4-difluorohex-2-ene.
What is the SMILES notation for (E)-1-(3-ethoxybutan-2-yloxy)-4,4-difluorohex-2-ene?
The canonical SMILES for (E)-1-(3-ethoxybutan-2-yloxy)-4,4-difluorohex-2-ene is CCOC(C)C(C)OC/C=C/C(F)(F)CC.
What is the InChIKey of (E)-1-(3-ethoxybutan-2-yloxy)-4,4-difluorohex-2-ene?
The InChIKey is RSUFHMNYRAVELS-BQYQJAHWSA-N. The full InChI is InChI=1S/C12H22F2O2/c1-5-12(13,14)8-7-9-16-11(4)10(3)15-6-2/h7-8,10-11H,5-6,9H2,1-4H3/b8-7+.
What are the key properties of (E)-1-(3-ethoxybutan-2-yloxy)-4,4-difluorohex-2-ene?
(E)-1-(3-ethoxybutan-2-yloxy)-4,4-difluorohex-2-ene has a molecular weight of 236.30 g/mol, XLogP of 3.42, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(3-ethoxybutan-2-yloxy)-4,4-difluorohex-2-ene is sourced from PubChem (CID 88975413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).