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

C19H34F2O — CID 58275560

IUPAC1-[(E)-5,5-difluoro-6,6-dimethylhept-3-enyl]-1-(propan-2-yloxymethyl)cyclohexane
SMILESCC(C)OCC1(CC/C=C/C(F)(F)C(C)(C)C)CCCCC1
InChIInChI=1S/C19H34F2O/c1-16(2)22-15-18(11-7-6-8-12-18)13-9-10-14-19(20,21)17(3,4)5/h10,14,16H,6-9,11-13,15H2,1-5H3/b14-10+
InChIKeyAYPFBUHIKASWOO-GXDHUFHOSA-N
MW316.48 g/mol
LogP6.38
Rot. Bonds7

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

1-[(E)-5,5-difluoro-6,6-dimethylhept-3-enyl]-1-(propan-2-yloxymethyl)cyclohexane (PubChem CID 58275560) has the molecular formula C19H34F2O and a molecular weight of 316.48 g/mol. Its IUPAC name is 1-[(E)-5,5-difluoro-6,6-dimethylhept-3-enyl]-1-(propan-2-yloxymethyl)cyclohexane.

Molecular Properties

Compound Name1-[(E)-5,5-difluoro-6,6-dimethylhept-3-enyl]-1-(propan-2-yloxymethyl)cyclohexane
PubChem CID58275560
Molecular FormulaC19H34F2O
Molecular Weight316.48 g/mol
Exact Mass316.26
IUPAC Name1-[(E)-5,5-difluoro-6,6-dimethylhept-3-enyl]-1-(propan-2-yloxymethyl)cyclohexane
SMILESCC(C)OCC1(CC/C=C/C(F)(F)C(C)(C)C)CCCCC1
InChIInChI=1S/C19H34F2O/c1-16(2)22-15-18(11-7-6-8-12-18)13-9-10-14-19(20,21)17(3,4)5/h10,14,16H,6-9,11-13,15H2,1-5H3/b14-10+
InChIKeyAYPFBUHIKASWOO-GXDHUFHOSA-N
XLogP6.38
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.48
LogP ≤ 56.38
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)cyclohexane?
The IUPAC name of 1-[(E)-5,5-difluoro-6,6-dimethylhept-3-enyl]-1-(propan-2-yloxymethyl)cyclohexane (CID 58275560) is 1-[(E)-5,5-difluoro-6,6-dimethylhept-3-enyl]-1-(propan-2-yloxymethyl)cyclohexane.
What is the SMILES notation for 1-[(E)-5,5-difluoro-6,6-dimethylhept-3-enyl]-1-(propan-2-yloxymethyl)cyclohexane?
The canonical SMILES for 1-[(E)-5,5-difluoro-6,6-dimethylhept-3-enyl]-1-(propan-2-yloxymethyl)cyclohexane is CC(C)OCC1(CC/C=C/C(F)(F)C(C)(C)C)CCCCC1.
What is the InChIKey of 1-[(E)-5,5-difluoro-6,6-dimethylhept-3-enyl]-1-(propan-2-yloxymethyl)cyclohexane?
The InChIKey is AYPFBUHIKASWOO-GXDHUFHOSA-N. The full InChI is InChI=1S/C19H34F2O/c1-16(2)22-15-18(11-7-6-8-12-18)13-9-10-14-19(20,21)17(3,4)5/h10,14,16H,6-9,11-13,15H2,1-5H3/b14-10+.
What are the key properties of 1-[(E)-5,5-difluoro-6,6-dimethylhept-3-enyl]-1-(propan-2-yloxymethyl)cyclohexane?
1-[(E)-5,5-difluoro-6,6-dimethylhept-3-enyl]-1-(propan-2-yloxymethyl)cyclohexane has a molecular weight of 316.48 g/mol, XLogP of 6.38, 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)cyclohexane is sourced from PubChem (CID 58275560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).