1-[(E)-5,5-difluoro-6,6-dimethylhept-3-enyl]-1-(ethoxymethyl)cyclobutane

C16H28F2O — CID 118527057

IUPAC1-[(E)-5,5-difluoro-6,6-dimethylhept-3-enyl]-1-(ethoxymethyl)cyclobutane
SMILESCCOCC1(CC/C=C/C(F)(F)C(C)(C)C)CCC1
InChIInChI=1S/C16H28F2O/c1-5-19-13-15(10-8-11-15)9-6-7-12-16(17,18)14(2,3)4/h7,12H,5-6,8-11,13H2,1-4H3/b12-7+
InChIKeyVWDNQIQPLACXIA-KPKJPENVSA-N
MW274.39 g/mol
LogP5.21
Rot. Bonds7

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

1-[(E)-5,5-difluoro-6,6-dimethylhept-3-enyl]-1-(ethoxymethyl)cyclobutane (PubChem CID 118527057) has the molecular formula C16H28F2O and a molecular weight of 274.39 g/mol. Its IUPAC name is 1-[(E)-5,5-difluoro-6,6-dimethylhept-3-enyl]-1-(ethoxymethyl)cyclobutane.

Molecular Properties

Compound Name1-[(E)-5,5-difluoro-6,6-dimethylhept-3-enyl]-1-(ethoxymethyl)cyclobutane
PubChem CID118527057
Molecular FormulaC16H28F2O
Molecular Weight274.39 g/mol
Exact Mass274.21
IUPAC Name1-[(E)-5,5-difluoro-6,6-dimethylhept-3-enyl]-1-(ethoxymethyl)cyclobutane
SMILESCCOCC1(CC/C=C/C(F)(F)C(C)(C)C)CCC1
InChIInChI=1S/C16H28F2O/c1-5-19-13-15(10-8-11-15)9-6-7-12-16(17,18)14(2,3)4/h7,12H,5-6,8-11,13H2,1-4H3/b12-7+
InChIKeyVWDNQIQPLACXIA-KPKJPENVSA-N
XLogP5.21
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500274.39
LogP ≤ 55.21
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-(ethoxymethyl)cyclobutane?
The IUPAC name of 1-[(E)-5,5-difluoro-6,6-dimethylhept-3-enyl]-1-(ethoxymethyl)cyclobutane (CID 118527057) is 1-[(E)-5,5-difluoro-6,6-dimethylhept-3-enyl]-1-(ethoxymethyl)cyclobutane.
What is the SMILES notation for 1-[(E)-5,5-difluoro-6,6-dimethylhept-3-enyl]-1-(ethoxymethyl)cyclobutane?
The canonical SMILES for 1-[(E)-5,5-difluoro-6,6-dimethylhept-3-enyl]-1-(ethoxymethyl)cyclobutane is CCOCC1(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-(ethoxymethyl)cyclobutane?
The InChIKey is VWDNQIQPLACXIA-KPKJPENVSA-N. The full InChI is InChI=1S/C16H28F2O/c1-5-19-13-15(10-8-11-15)9-6-7-12-16(17,18)14(2,3)4/h7,12H,5-6,8-11,13H2,1-4H3/b12-7+.
What are the key properties of 1-[(E)-5,5-difluoro-6,6-dimethylhept-3-enyl]-1-(ethoxymethyl)cyclobutane?
1-[(E)-5,5-difluoro-6,6-dimethylhept-3-enyl]-1-(ethoxymethyl)cyclobutane has a molecular weight of 274.39 g/mol, XLogP of 5.21, 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-(ethoxymethyl)cyclobutane is sourced from PubChem (CID 118527057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).