1-[(E)-5,5-difluoro-6,6-dimethylhept-3-enyl]-1-(propan-2-yloxymethyl)cyclobutane

C17H30F2O — CID 58275550

IUPAC1-[(E)-5,5-difluoro-6,6-dimethylhept-3-enyl]-1-(propan-2-yloxymethyl)cyclobutane
SMILESCC(C)OCC1(CC/C=C/C(F)(F)C(C)(C)C)CCC1
InChIInChI=1S/C17H30F2O/c1-14(2)20-13-16(10-8-11-16)9-6-7-12-17(18,19)15(3,4)5/h7,12,14H,6,8-11,13H2,1-5H3/b12-7+
InChIKeyQQWYIGGGAJLFQP-KPKJPENVSA-N
MW288.42 g/mol
LogP5.60
Rot. Bonds7

About 1-[(E)-5,5-difluoro-6,6-dimethylhept-3-enyl]-1-(propan-2-yloxymethyl)cyclobutane

1-[(E)-5,5-difluoro-6,6-dimethylhept-3-enyl]-1-(propan-2-yloxymethyl)cyclobutane (PubChem CID 58275550) has the molecular formula C17H30F2O and a molecular weight of 288.42 g/mol. Its IUPAC name is 1-[(E)-5,5-difluoro-6,6-dimethylhept-3-enyl]-1-(propan-2-yloxymethyl)cyclobutane.

Molecular Properties

Compound Name1-[(E)-5,5-difluoro-6,6-dimethylhept-3-enyl]-1-(propan-2-yloxymethyl)cyclobutane
PubChem CID58275550
Molecular FormulaC17H30F2O
Molecular Weight288.42 g/mol
Exact Mass288.23
IUPAC Name1-[(E)-5,5-difluoro-6,6-dimethylhept-3-enyl]-1-(propan-2-yloxymethyl)cyclobutane
SMILESCC(C)OCC1(CC/C=C/C(F)(F)C(C)(C)C)CCC1
InChIInChI=1S/C17H30F2O/c1-14(2)20-13-16(10-8-11-16)9-6-7-12-17(18,19)15(3,4)5/h7,12,14H,6,8-11,13H2,1-5H3/b12-7+
InChIKeyQQWYIGGGAJLFQP-KPKJPENVSA-N
XLogP5.60
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500288.42
LogP ≤ 55.60
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 1-[(E)-5,5-difluoro-6,6-dimethylhept-3-enyl]-1-(propan-2-yloxymethyl)cyclobutane?
The IUPAC name of 1-[(E)-5,5-difluoro-6,6-dimethylhept-3-enyl]-1-(propan-2-yloxymethyl)cyclobutane (CID 58275550) is 1-[(E)-5,5-difluoro-6,6-dimethylhept-3-enyl]-1-(propan-2-yloxymethyl)cyclobutane.
What is the SMILES notation for 1-[(E)-5,5-difluoro-6,6-dimethylhept-3-enyl]-1-(propan-2-yloxymethyl)cyclobutane?
The canonical SMILES for 1-[(E)-5,5-difluoro-6,6-dimethylhept-3-enyl]-1-(propan-2-yloxymethyl)cyclobutane is CC(C)OCC1(CC/C=C/C(F)(F)C(C)(C)C)CCC1.
What is the InChIKey of 1-[(E)-5,5-difluoro-6,6-dimethylhept-3-enyl]-1-(propan-2-yloxymethyl)cyclobutane?
The InChIKey is QQWYIGGGAJLFQP-KPKJPENVSA-N. The full InChI is InChI=1S/C17H30F2O/c1-14(2)20-13-16(10-8-11-16)9-6-7-12-17(18,19)15(3,4)5/h7,12,14H,6,8-11,13H2,1-5H3/b12-7+.
What are the key properties of 1-[(E)-5,5-difluoro-6,6-dimethylhept-3-enyl]-1-(propan-2-yloxymethyl)cyclobutane?
1-[(E)-5,5-difluoro-6,6-dimethylhept-3-enyl]-1-(propan-2-yloxymethyl)cyclobutane has a molecular weight of 288.42 g/mol, XLogP of 5.60, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-5,5-difluoro-6,6-dimethylhept-3-enyl]-1-(propan-2-yloxymethyl)cyclobutane is sourced from PubChem (CID 58275550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).