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

C12H20F2O2 — CID 70794062

IUPAC1-[(E)-4,4-difluoro-5-methylhex-2-enoxy]-2-methoxycyclobutane
SMILESCOC1CCC1OC/C=C/C(F)(F)C(C)C
InChIInChI=1S/C12H20F2O2/c1-9(2)12(13,14)7-4-8-16-11-6-5-10(11)15-3/h4,7,9-11H,5-6,8H2,1-3H3/b7-4+
InChIKeyYDHXMUKIWNUINJ-QPJJXVBHSA-N
MW234.29 g/mol
LogP3.03
Rot. Bonds6

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

1-[(E)-4,4-difluoro-5-methylhex-2-enoxy]-2-methoxycyclobutane (PubChem CID 70794062) has the molecular formula C12H20F2O2 and a molecular weight of 234.29 g/mol. Its IUPAC name is 1-[(E)-4,4-difluoro-5-methylhex-2-enoxy]-2-methoxycyclobutane.

Molecular Properties

Compound Name1-[(E)-4,4-difluoro-5-methylhex-2-enoxy]-2-methoxycyclobutane
PubChem CID70794062
Molecular FormulaC12H20F2O2
Molecular Weight234.29 g/mol
Exact Mass234.14
IUPAC Name1-[(E)-4,4-difluoro-5-methylhex-2-enoxy]-2-methoxycyclobutane
SMILESCOC1CCC1OC/C=C/C(F)(F)C(C)C
InChIInChI=1S/C12H20F2O2/c1-9(2)12(13,14)7-4-8-16-11-6-5-10(11)15-3/h4,7,9-11H,5-6,8H2,1-3H3/b7-4+
InChIKeyYDHXMUKIWNUINJ-QPJJXVBHSA-N
XLogP3.03
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.29
LogP ≤ 53.03
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-methoxycyclobutane?
The IUPAC name of 1-[(E)-4,4-difluoro-5-methylhex-2-enoxy]-2-methoxycyclobutane (CID 70794062) is 1-[(E)-4,4-difluoro-5-methylhex-2-enoxy]-2-methoxycyclobutane.
What is the SMILES notation for 1-[(E)-4,4-difluoro-5-methylhex-2-enoxy]-2-methoxycyclobutane?
The canonical SMILES for 1-[(E)-4,4-difluoro-5-methylhex-2-enoxy]-2-methoxycyclobutane is COC1CCC1OC/C=C/C(F)(F)C(C)C.
What is the InChIKey of 1-[(E)-4,4-difluoro-5-methylhex-2-enoxy]-2-methoxycyclobutane?
The InChIKey is YDHXMUKIWNUINJ-QPJJXVBHSA-N. The full InChI is InChI=1S/C12H20F2O2/c1-9(2)12(13,14)7-4-8-16-11-6-5-10(11)15-3/h4,7,9-11H,5-6,8H2,1-3H3/b7-4+.
What are the key properties of 1-[(E)-4,4-difluoro-5-methylhex-2-enoxy]-2-methoxycyclobutane?
1-[(E)-4,4-difluoro-5-methylhex-2-enoxy]-2-methoxycyclobutane has a molecular weight of 234.29 g/mol, XLogP of 3.03, 6 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-methoxycyclobutane is sourced from PubChem (CID 70794062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).