1-[(E)-6,6-difluoro-7-methyloct-4-enyl]-1-(propan-2-yloxymethyl)cyclopropane

C16H28F2O — CID 58275594

IUPAC1-[(E)-6,6-difluoro-7-methyloct-4-enyl]-1-(propan-2-yloxymethyl)cyclopropane
SMILESCC(C)OCC1(CCC/C=C/C(F)(F)C(C)C)CC1
InChIInChI=1S/C16H28F2O/c1-13(2)16(17,18)9-7-5-6-8-15(10-11-15)12-19-14(3)4/h7,9,13-14H,5-6,8,10-12H2,1-4H3/b9-7+
InChIKeyWOSHAQSRJHVWKO-VQHVLOKHSA-N
MW274.40 g/mol
LogP5.21
Rot. Bonds9

About 1-[(E)-6,6-difluoro-7-methyloct-4-enyl]-1-(propan-2-yloxymethyl)cyclopropane

1-[(E)-6,6-difluoro-7-methyloct-4-enyl]-1-(propan-2-yloxymethyl)cyclopropane (PubChem CID 58275594) has the molecular formula C16H28F2O and a molecular weight of 274.40 g/mol. Its IUPAC name is 1-[(E)-6,6-difluoro-7-methyloct-4-enyl]-1-(propan-2-yloxymethyl)cyclopropane.

Molecular Properties

Compound Name1-[(E)-6,6-difluoro-7-methyloct-4-enyl]-1-(propan-2-yloxymethyl)cyclopropane
PubChem CID58275594
Molecular FormulaC16H28F2O
Molecular Weight274.40 g/mol
Exact Mass274.21
IUPAC Name1-[(E)-6,6-difluoro-7-methyloct-4-enyl]-1-(propan-2-yloxymethyl)cyclopropane
SMILESCC(C)OCC1(CCC/C=C/C(F)(F)C(C)C)CC1
InChIInChI=1S/C16H28F2O/c1-13(2)16(17,18)9-7-5-6-8-15(10-11-15)12-19-14(3)4/h7,9,13-14H,5-6,8,10-12H2,1-4H3/b9-7+
InChIKeyWOSHAQSRJHVWKO-VQHVLOKHSA-N
XLogP5.21
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(E)-6,6-difluoro-7-methyloct-4-enyl]-1-(propan-2-yloxymethyl)cyclopropane?
The IUPAC name of 1-[(E)-6,6-difluoro-7-methyloct-4-enyl]-1-(propan-2-yloxymethyl)cyclopropane (CID 58275594) is 1-[(E)-6,6-difluoro-7-methyloct-4-enyl]-1-(propan-2-yloxymethyl)cyclopropane.
What is the SMILES notation for 1-[(E)-6,6-difluoro-7-methyloct-4-enyl]-1-(propan-2-yloxymethyl)cyclopropane?
The canonical SMILES for 1-[(E)-6,6-difluoro-7-methyloct-4-enyl]-1-(propan-2-yloxymethyl)cyclopropane is CC(C)OCC1(CCC/C=C/C(F)(F)C(C)C)CC1.
What is the InChIKey of 1-[(E)-6,6-difluoro-7-methyloct-4-enyl]-1-(propan-2-yloxymethyl)cyclopropane?
The InChIKey is WOSHAQSRJHVWKO-VQHVLOKHSA-N. The full InChI is InChI=1S/C16H28F2O/c1-13(2)16(17,18)9-7-5-6-8-15(10-11-15)12-19-14(3)4/h7,9,13-14H,5-6,8,10-12H2,1-4H3/b9-7+.
What are the key properties of 1-[(E)-6,6-difluoro-7-methyloct-4-enyl]-1-(propan-2-yloxymethyl)cyclopropane?
1-[(E)-6,6-difluoro-7-methyloct-4-enyl]-1-(propan-2-yloxymethyl)cyclopropane has a molecular weight of 274.40 g/mol, XLogP of 5.21, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-6,6-difluoro-7-methyloct-4-enyl]-1-(propan-2-yloxymethyl)cyclopropane is sourced from PubChem (CID 58275594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).