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

C16H28F2O — CID 58275559

IUPAC1-[(E)-5,5-difluoro-6,6-dimethylhept-3-enyl]-1-(propan-2-yloxymethyl)cyclopropane
SMILESCC(C)OCC1(CC/C=C/C(F)(F)C(C)(C)C)CC1
InChIInChI=1S/C16H28F2O/c1-13(2)19-12-15(10-11-15)8-6-7-9-16(17,18)14(3,4)5/h7,9,13H,6,8,10-12H2,1-5H3/b9-7+
InChIKeyJKZCLONXWXWWSP-VQHVLOKHSA-N
MW274.40 g/mol
LogP5.21
Rot. Bonds7

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

1-[(E)-5,5-difluoro-6,6-dimethylhept-3-enyl]-1-(propan-2-yloxymethyl)cyclopropane (PubChem CID 58275559) has the molecular formula C16H28F2O and a molecular weight of 274.40 g/mol. Its IUPAC name is 1-[(E)-5,5-difluoro-6,6-dimethylhept-3-enyl]-1-(propan-2-yloxymethyl)cyclopropane.

Molecular Properties

Compound Name1-[(E)-5,5-difluoro-6,6-dimethylhept-3-enyl]-1-(propan-2-yloxymethyl)cyclopropane
PubChem CID58275559
Molecular FormulaC16H28F2O
Molecular Weight274.40 g/mol
Exact Mass274.21
IUPAC Name1-[(E)-5,5-difluoro-6,6-dimethylhept-3-enyl]-1-(propan-2-yloxymethyl)cyclopropane
SMILESCC(C)OCC1(CC/C=C/C(F)(F)C(C)(C)C)CC1
InChIInChI=1S/C16H28F2O/c1-13(2)19-12-15(10-11-15)8-6-7-9-16(17,18)14(3,4)5/h7,9,13H,6,8,10-12H2,1-5H3/b9-7+
InChIKeyJKZCLONXWXWWSP-VQHVLOKHSA-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 ≤ 500274.40
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-(propan-2-yloxymethyl)cyclopropane?
The IUPAC name of 1-[(E)-5,5-difluoro-6,6-dimethylhept-3-enyl]-1-(propan-2-yloxymethyl)cyclopropane (CID 58275559) is 1-[(E)-5,5-difluoro-6,6-dimethylhept-3-enyl]-1-(propan-2-yloxymethyl)cyclopropane.
What is the SMILES notation for 1-[(E)-5,5-difluoro-6,6-dimethylhept-3-enyl]-1-(propan-2-yloxymethyl)cyclopropane?
The canonical SMILES for 1-[(E)-5,5-difluoro-6,6-dimethylhept-3-enyl]-1-(propan-2-yloxymethyl)cyclopropane is CC(C)OCC1(CC/C=C/C(F)(F)C(C)(C)C)CC1.
What is the InChIKey of 1-[(E)-5,5-difluoro-6,6-dimethylhept-3-enyl]-1-(propan-2-yloxymethyl)cyclopropane?
The InChIKey is JKZCLONXWXWWSP-VQHVLOKHSA-N. The full InChI is InChI=1S/C16H28F2O/c1-13(2)19-12-15(10-11-15)8-6-7-9-16(17,18)14(3,4)5/h7,9,13H,6,8,10-12H2,1-5H3/b9-7+.
What are the key properties of 1-[(E)-5,5-difluoro-6,6-dimethylhept-3-enyl]-1-(propan-2-yloxymethyl)cyclopropane?
1-[(E)-5,5-difluoro-6,6-dimethylhept-3-enyl]-1-(propan-2-yloxymethyl)cyclopropane has a molecular weight of 274.40 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-(propan-2-yloxymethyl)cyclopropane is sourced from PubChem (CID 58275559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).