1-[difluoro(6-methylheptan-3-yloxy)methyl]-4-ethenylcyclohexane

C17H30F2O — CID 138493531

IUPAC1-[difluoro(6-methylheptan-3-yloxy)methyl]-4-ethenylcyclohexane
SMILESC=CC1CCC(C(F)(F)OC(CC)CCC(C)C)CC1
InChIInChI=1S/C17H30F2O/c1-5-14-8-10-15(11-9-14)17(18,19)20-16(6-2)12-7-13(3)4/h5,13-16H,1,6-12H2,2-4H3
InChIKeyGLKGFUKKOXUTJN-UHFFFAOYSA-N
MW288.42 g/mol
LogP5.80
Rot. Bonds8

About 1-[difluoro(6-methylheptan-3-yloxy)methyl]-4-ethenylcyclohexane

1-[difluoro(6-methylheptan-3-yloxy)methyl]-4-ethenylcyclohexane (PubChem CID 138493531) has the molecular formula C17H30F2O and a molecular weight of 288.42 g/mol. Its IUPAC name is 1-[difluoro(6-methylheptan-3-yloxy)methyl]-4-ethenylcyclohexane.

Molecular Properties

Compound Name1-[difluoro(6-methylheptan-3-yloxy)methyl]-4-ethenylcyclohexane
PubChem CID138493531
Molecular FormulaC17H30F2O
Molecular Weight288.42 g/mol
Exact Mass288.23
IUPAC Name1-[difluoro(6-methylheptan-3-yloxy)methyl]-4-ethenylcyclohexane
SMILESC=CC1CCC(C(F)(F)OC(CC)CCC(C)C)CC1
InChIInChI=1S/C17H30F2O/c1-5-14-8-10-15(11-9-14)17(18,19)20-16(6-2)12-7-13(3)4/h5,13-16H,1,6-12H2,2-4H3
InChIKeyGLKGFUKKOXUTJN-UHFFFAOYSA-N
XLogP5.80
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500288.42
LogP ≤ 55.80
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-[difluoro(6-methylheptan-3-yloxy)methyl]-4-ethenylcyclohexane?
The IUPAC name of 1-[difluoro(6-methylheptan-3-yloxy)methyl]-4-ethenylcyclohexane (CID 138493531) is 1-[difluoro(6-methylheptan-3-yloxy)methyl]-4-ethenylcyclohexane.
What is the SMILES notation for 1-[difluoro(6-methylheptan-3-yloxy)methyl]-4-ethenylcyclohexane?
The canonical SMILES for 1-[difluoro(6-methylheptan-3-yloxy)methyl]-4-ethenylcyclohexane is C=CC1CCC(C(F)(F)OC(CC)CCC(C)C)CC1.
What is the InChIKey of 1-[difluoro(6-methylheptan-3-yloxy)methyl]-4-ethenylcyclohexane?
The InChIKey is GLKGFUKKOXUTJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30F2O/c1-5-14-8-10-15(11-9-14)17(18,19)20-16(6-2)12-7-13(3)4/h5,13-16H,1,6-12H2,2-4H3.
What are the key properties of 1-[difluoro(6-methylheptan-3-yloxy)methyl]-4-ethenylcyclohexane?
1-[difluoro(6-methylheptan-3-yloxy)methyl]-4-ethenylcyclohexane has a molecular weight of 288.42 g/mol, XLogP of 5.80, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[difluoro(6-methylheptan-3-yloxy)methyl]-4-ethenylcyclohexane is sourced from PubChem (CID 138493531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).