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

C18H32F2O — CID 58275578

IUPAC1-[(E)-5,5-difluoro-6,6-dimethylhept-3-enyl]-1-(propan-2-yloxymethyl)cyclopentane
SMILESCC(C)OCC1(CC/C=C/C(F)(F)C(C)(C)C)CCCC1
InChIInChI=1S/C18H32F2O/c1-15(2)21-14-17(10-6-7-11-17)12-8-9-13-18(19,20)16(3,4)5/h9,13,15H,6-8,10-12,14H2,1-5H3/b13-9+
InChIKeyICVFRYFXNJYIHG-UKTHLTGXSA-N
MW302.45 g/mol
LogP5.99
Rot. Bonds7

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

1-[(E)-5,5-difluoro-6,6-dimethylhept-3-enyl]-1-(propan-2-yloxymethyl)cyclopentane (PubChem CID 58275578) has the molecular formula C18H32F2O and a molecular weight of 302.45 g/mol. Its IUPAC name is 1-[(E)-5,5-difluoro-6,6-dimethylhept-3-enyl]-1-(propan-2-yloxymethyl)cyclopentane.

Molecular Properties

Compound Name1-[(E)-5,5-difluoro-6,6-dimethylhept-3-enyl]-1-(propan-2-yloxymethyl)cyclopentane
PubChem CID58275578
Molecular FormulaC18H32F2O
Molecular Weight302.45 g/mol
Exact Mass302.24
IUPAC Name1-[(E)-5,5-difluoro-6,6-dimethylhept-3-enyl]-1-(propan-2-yloxymethyl)cyclopentane
SMILESCC(C)OCC1(CC/C=C/C(F)(F)C(C)(C)C)CCCC1
InChIInChI=1S/C18H32F2O/c1-15(2)21-14-17(10-6-7-11-17)12-8-9-13-18(19,20)16(3,4)5/h9,13,15H,6-8,10-12,14H2,1-5H3/b13-9+
InChIKeyICVFRYFXNJYIHG-UKTHLTGXSA-N
XLogP5.99
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.45
LogP ≤ 55.99
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)cyclopentane?
The IUPAC name of 1-[(E)-5,5-difluoro-6,6-dimethylhept-3-enyl]-1-(propan-2-yloxymethyl)cyclopentane (CID 58275578) is 1-[(E)-5,5-difluoro-6,6-dimethylhept-3-enyl]-1-(propan-2-yloxymethyl)cyclopentane.
What is the SMILES notation for 1-[(E)-5,5-difluoro-6,6-dimethylhept-3-enyl]-1-(propan-2-yloxymethyl)cyclopentane?
The canonical SMILES for 1-[(E)-5,5-difluoro-6,6-dimethylhept-3-enyl]-1-(propan-2-yloxymethyl)cyclopentane is CC(C)OCC1(CC/C=C/C(F)(F)C(C)(C)C)CCCC1.
What is the InChIKey of 1-[(E)-5,5-difluoro-6,6-dimethylhept-3-enyl]-1-(propan-2-yloxymethyl)cyclopentane?
The InChIKey is ICVFRYFXNJYIHG-UKTHLTGXSA-N. The full InChI is InChI=1S/C18H32F2O/c1-15(2)21-14-17(10-6-7-11-17)12-8-9-13-18(19,20)16(3,4)5/h9,13,15H,6-8,10-12,14H2,1-5H3/b13-9+.
What are the key properties of 1-[(E)-5,5-difluoro-6,6-dimethylhept-3-enyl]-1-(propan-2-yloxymethyl)cyclopentane?
1-[(E)-5,5-difluoro-6,6-dimethylhept-3-enyl]-1-(propan-2-yloxymethyl)cyclopentane has a molecular weight of 302.45 g/mol, XLogP of 5.99, 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)cyclopentane is sourced from PubChem (CID 58275578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).