1-[(E)-4,4-difluoro-5-methylhex-2-enoxy]-2-ethoxycyclobutane

C13H22F2O2 — CID 70794080

IUPAC1-[(E)-4,4-difluoro-5-methylhex-2-enoxy]-2-ethoxycyclobutane
SMILESCCOC1CCC1OC/C=C/C(F)(F)C(C)C
InChIInChI=1S/C13H22F2O2/c1-4-16-11-6-7-12(11)17-9-5-8-13(14,15)10(2)3/h5,8,10-12H,4,6-7,9H2,1-3H3/b8-5+
InChIKeyLNDSJJJDTOIMEI-VMPITWQZSA-N
MW248.31 g/mol
LogP3.42
Rot. Bonds7

About 1-[(E)-4,4-difluoro-5-methylhex-2-enoxy]-2-ethoxycyclobutane

1-[(E)-4,4-difluoro-5-methylhex-2-enoxy]-2-ethoxycyclobutane (PubChem CID 70794080) has the molecular formula C13H22F2O2 and a molecular weight of 248.31 g/mol. Its IUPAC name is 1-[(E)-4,4-difluoro-5-methylhex-2-enoxy]-2-ethoxycyclobutane.

Molecular Properties

Compound Name1-[(E)-4,4-difluoro-5-methylhex-2-enoxy]-2-ethoxycyclobutane
PubChem CID70794080
Molecular FormulaC13H22F2O2
Molecular Weight248.31 g/mol
Exact Mass248.16
IUPAC Name1-[(E)-4,4-difluoro-5-methylhex-2-enoxy]-2-ethoxycyclobutane
SMILESCCOC1CCC1OC/C=C/C(F)(F)C(C)C
InChIInChI=1S/C13H22F2O2/c1-4-16-11-6-7-12(11)17-9-5-8-13(14,15)10(2)3/h5,8,10-12H,4,6-7,9H2,1-3H3/b8-5+
InChIKeyLNDSJJJDTOIMEI-VMPITWQZSA-N
XLogP3.42
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.31
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 1-[(E)-4,4-difluoro-5-methylhex-2-enoxy]-2-ethoxycyclobutane?
The IUPAC name of 1-[(E)-4,4-difluoro-5-methylhex-2-enoxy]-2-ethoxycyclobutane (CID 70794080) is 1-[(E)-4,4-difluoro-5-methylhex-2-enoxy]-2-ethoxycyclobutane.
What is the SMILES notation for 1-[(E)-4,4-difluoro-5-methylhex-2-enoxy]-2-ethoxycyclobutane?
The canonical SMILES for 1-[(E)-4,4-difluoro-5-methylhex-2-enoxy]-2-ethoxycyclobutane is CCOC1CCC1OC/C=C/C(F)(F)C(C)C.
What is the InChIKey of 1-[(E)-4,4-difluoro-5-methylhex-2-enoxy]-2-ethoxycyclobutane?
The InChIKey is LNDSJJJDTOIMEI-VMPITWQZSA-N. The full InChI is InChI=1S/C13H22F2O2/c1-4-16-11-6-7-12(11)17-9-5-8-13(14,15)10(2)3/h5,8,10-12H,4,6-7,9H2,1-3H3/b8-5+.
What are the key properties of 1-[(E)-4,4-difluoro-5-methylhex-2-enoxy]-2-ethoxycyclobutane?
1-[(E)-4,4-difluoro-5-methylhex-2-enoxy]-2-ethoxycyclobutane has a molecular weight of 248.31 g/mol, XLogP of 3.42, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-4,4-difluoro-5-methylhex-2-enoxy]-2-ethoxycyclobutane is sourced from PubChem (CID 70794080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).