5,5-difluoro-2,2,6-trimethyl-1-propan-2-yloxyhept-3-ene

C13H24F2O — CID 76738478

IUPAC5,5-difluoro-2,2,6-trimethyl-1-propan-2-yloxyhept-3-ene
SMILESCC(C)OCC(C)(C)C=CC(F)(F)C(C)C
InChIInChI=1S/C13H24F2O/c1-10(2)13(14,15)8-7-12(5,6)9-16-11(3)4/h7-8,10-11H,9H2,1-6H3
InChIKeyQCYUFJSVZDJSEM-UHFFFAOYSA-N
MW234.33 g/mol
LogP4.29
Rot. Bonds6

About 5,5-difluoro-2,2,6-trimethyl-1-propan-2-yloxyhept-3-ene

5,5-difluoro-2,2,6-trimethyl-1-propan-2-yloxyhept-3-ene (PubChem CID 76738478) has the molecular formula C13H24F2O and a molecular weight of 234.33 g/mol. Its IUPAC name is 5,5-difluoro-2,2,6-trimethyl-1-propan-2-yloxyhept-3-ene.

Molecular Properties

Compound Name5,5-difluoro-2,2,6-trimethyl-1-propan-2-yloxyhept-3-ene
PubChem CID76738478
Molecular FormulaC13H24F2O
Molecular Weight234.33 g/mol
Exact Mass234.18
IUPAC Name5,5-difluoro-2,2,6-trimethyl-1-propan-2-yloxyhept-3-ene
SMILESCC(C)OCC(C)(C)C=CC(F)(F)C(C)C
InChIInChI=1S/C13H24F2O/c1-10(2)13(14,15)8-7-12(5,6)9-16-11(3)4/h7-8,10-11H,9H2,1-6H3
InChIKeyQCYUFJSVZDJSEM-UHFFFAOYSA-N
XLogP4.29
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.33
LogP ≤ 54.29
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 5,5-difluoro-2,2,6-trimethyl-1-propan-2-yloxyhept-3-ene?
The IUPAC name of 5,5-difluoro-2,2,6-trimethyl-1-propan-2-yloxyhept-3-ene (CID 76738478) is 5,5-difluoro-2,2,6-trimethyl-1-propan-2-yloxyhept-3-ene.
What is the SMILES notation for 5,5-difluoro-2,2,6-trimethyl-1-propan-2-yloxyhept-3-ene?
The canonical SMILES for 5,5-difluoro-2,2,6-trimethyl-1-propan-2-yloxyhept-3-ene is CC(C)OCC(C)(C)C=CC(F)(F)C(C)C.
What is the InChIKey of 5,5-difluoro-2,2,6-trimethyl-1-propan-2-yloxyhept-3-ene?
The InChIKey is QCYUFJSVZDJSEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24F2O/c1-10(2)13(14,15)8-7-12(5,6)9-16-11(3)4/h7-8,10-11H,9H2,1-6H3.
What are the key properties of 5,5-difluoro-2,2,6-trimethyl-1-propan-2-yloxyhept-3-ene?
5,5-difluoro-2,2,6-trimethyl-1-propan-2-yloxyhept-3-ene has a molecular weight of 234.33 g/mol, XLogP of 4.29, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-difluoro-2,2,6-trimethyl-1-propan-2-yloxyhept-3-ene is sourced from PubChem (CID 76738478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).