(E)-1-(3-ethoxybutan-2-yloxy)-4,4-difluoro-5-methylhex-2-ene

C13H24F2O2 — CID 88975435

IUPAC(E)-1-(3-ethoxybutan-2-yloxy)-4,4-difluoro-5-methylhex-2-ene
SMILESCCOC(C)C(C)OC/C=C/C(F)(F)C(C)C
InChIInChI=1S/C13H24F2O2/c1-6-16-11(4)12(5)17-9-7-8-13(14,15)10(2)3/h7-8,10-12H,6,9H2,1-5H3/b8-7+
InChIKeyIIALHUBSHHRDBF-BQYQJAHWSA-N
MW250.33 g/mol
LogP3.66
Rot. Bonds8

About (E)-1-(3-ethoxybutan-2-yloxy)-4,4-difluoro-5-methylhex-2-ene

(E)-1-(3-ethoxybutan-2-yloxy)-4,4-difluoro-5-methylhex-2-ene (PubChem CID 88975435) has the molecular formula C13H24F2O2 and a molecular weight of 250.33 g/mol. Its IUPAC name is (E)-1-(3-ethoxybutan-2-yloxy)-4,4-difluoro-5-methylhex-2-ene.

Molecular Properties

Compound Name(E)-1-(3-ethoxybutan-2-yloxy)-4,4-difluoro-5-methylhex-2-ene
PubChem CID88975435
Molecular FormulaC13H24F2O2
Molecular Weight250.33 g/mol
Exact Mass250.17
IUPAC Name(E)-1-(3-ethoxybutan-2-yloxy)-4,4-difluoro-5-methylhex-2-ene
SMILESCCOC(C)C(C)OC/C=C/C(F)(F)C(C)C
InChIInChI=1S/C13H24F2O2/c1-6-16-11(4)12(5)17-9-7-8-13(14,15)10(2)3/h7-8,10-12H,6,9H2,1-5H3/b8-7+
InChIKeyIIALHUBSHHRDBF-BQYQJAHWSA-N
XLogP3.66
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.33
LogP ≤ 53.66
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-difluoro-5-methylhex-2-ene?
The IUPAC name of (E)-1-(3-ethoxybutan-2-yloxy)-4,4-difluoro-5-methylhex-2-ene (CID 88975435) is (E)-1-(3-ethoxybutan-2-yloxy)-4,4-difluoro-5-methylhex-2-ene.
What is the SMILES notation for (E)-1-(3-ethoxybutan-2-yloxy)-4,4-difluoro-5-methylhex-2-ene?
The canonical SMILES for (E)-1-(3-ethoxybutan-2-yloxy)-4,4-difluoro-5-methylhex-2-ene is CCOC(C)C(C)OC/C=C/C(F)(F)C(C)C.
What is the InChIKey of (E)-1-(3-ethoxybutan-2-yloxy)-4,4-difluoro-5-methylhex-2-ene?
The InChIKey is IIALHUBSHHRDBF-BQYQJAHWSA-N. The full InChI is InChI=1S/C13H24F2O2/c1-6-16-11(4)12(5)17-9-7-8-13(14,15)10(2)3/h7-8,10-12H,6,9H2,1-5H3/b8-7+.
What are the key properties of (E)-1-(3-ethoxybutan-2-yloxy)-4,4-difluoro-5-methylhex-2-ene?
(E)-1-(3-ethoxybutan-2-yloxy)-4,4-difluoro-5-methylhex-2-ene has a molecular weight of 250.33 g/mol, XLogP of 3.66, 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-difluoro-5-methylhex-2-ene is sourced from PubChem (CID 88975435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).