(E)-1-ethoxy-5,5-difluoro-2,2,6-trimethylhept-3-ene

C12H22F2O — CID 118527051

IUPAC(E)-1-ethoxy-5,5-difluoro-2,2,6-trimethylhept-3-ene
SMILESCCOCC(C)(C)/C=C/C(F)(F)C(C)C
InChIInChI=1S/C12H22F2O/c1-6-15-9-11(4,5)7-8-12(13,14)10(2)3/h7-8,10H,6,9H2,1-5H3/b8-7+
InChIKeyMPPNCUPIQDMGNB-BQYQJAHWSA-N
MW220.30 g/mol
LogP3.90
Rot. Bonds6

About (E)-1-ethoxy-5,5-difluoro-2,2,6-trimethylhept-3-ene

(E)-1-ethoxy-5,5-difluoro-2,2,6-trimethylhept-3-ene (PubChem CID 118527051) has the molecular formula C12H22F2O and a molecular weight of 220.30 g/mol. Its IUPAC name is (E)-1-ethoxy-5,5-difluoro-2,2,6-trimethylhept-3-ene.

Molecular Properties

Compound Name(E)-1-ethoxy-5,5-difluoro-2,2,6-trimethylhept-3-ene
PubChem CID118527051
Molecular FormulaC12H22F2O
Molecular Weight220.30 g/mol
Exact Mass220.16
IUPAC Name(E)-1-ethoxy-5,5-difluoro-2,2,6-trimethylhept-3-ene
SMILESCCOCC(C)(C)/C=C/C(F)(F)C(C)C
InChIInChI=1S/C12H22F2O/c1-6-15-9-11(4,5)7-8-12(13,14)10(2)3/h7-8,10H,6,9H2,1-5H3/b8-7+
InChIKeyMPPNCUPIQDMGNB-BQYQJAHWSA-N
XLogP3.90
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.30
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-ethoxy-5,5-difluoro-2,2,6-trimethylhept-3-ene?
The IUPAC name of (E)-1-ethoxy-5,5-difluoro-2,2,6-trimethylhept-3-ene (CID 118527051) is (E)-1-ethoxy-5,5-difluoro-2,2,6-trimethylhept-3-ene.
What is the SMILES notation for (E)-1-ethoxy-5,5-difluoro-2,2,6-trimethylhept-3-ene?
The canonical SMILES for (E)-1-ethoxy-5,5-difluoro-2,2,6-trimethylhept-3-ene is CCOCC(C)(C)/C=C/C(F)(F)C(C)C.
What is the InChIKey of (E)-1-ethoxy-5,5-difluoro-2,2,6-trimethylhept-3-ene?
The InChIKey is MPPNCUPIQDMGNB-BQYQJAHWSA-N. The full InChI is InChI=1S/C12H22F2O/c1-6-15-9-11(4,5)7-8-12(13,14)10(2)3/h7-8,10H,6,9H2,1-5H3/b8-7+.
What are the key properties of (E)-1-ethoxy-5,5-difluoro-2,2,6-trimethylhept-3-ene?
(E)-1-ethoxy-5,5-difluoro-2,2,6-trimethylhept-3-ene has a molecular weight of 220.30 g/mol, XLogP of 3.90, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-ethoxy-5,5-difluoro-2,2,6-trimethylhept-3-ene is sourced from PubChem (CID 118527051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).