2-[difluoro-(3,4,5-trimethylcyclohexyl)oxymethyl]-1,3-dimethyl-5-[(E)-prop-1-enyl]cyclohexane

C21H36F2O — CID 71142128

IUPAC2-[difluoro-(3,4,5-trimethylcyclohexyl)oxymethyl]-1,3-dimethyl-5-[(E)-prop-1-enyl]cyclohexane
SMILESC/C=C/C1CC(C)C(C(F)(F)OC2CC(C)C(C)C(C)C2)C(C)C1
InChIInChI=1S/C21H36F2O/c1-7-8-18-9-15(4)20(16(5)10-18)21(22,23)24-19-11-13(2)17(6)14(3)12-19/h7-8,13-20H,9-12H2,1-6H3/b8-7+
InChIKeyTUNHQMOLSXKJOL-BQYQJAHWSA-N
MW342.51 g/mol
LogP6.54
Rot. Bonds4

About 2-[difluoro-(3,4,5-trimethylcyclohexyl)oxymethyl]-1,3-dimethyl-5-[(E)-prop-1-enyl]cyclohexane

2-[difluoro-(3,4,5-trimethylcyclohexyl)oxymethyl]-1,3-dimethyl-5-[(E)-prop-1-enyl]cyclohexane (PubChem CID 71142128) has the molecular formula C21H36F2O and a molecular weight of 342.51 g/mol. Its IUPAC name is 2-[difluoro-(3,4,5-trimethylcyclohexyl)oxymethyl]-1,3-dimethyl-5-[(E)-prop-1-enyl]cyclohexane.

Molecular Properties

Compound Name2-[difluoro-(3,4,5-trimethylcyclohexyl)oxymethyl]-1,3-dimethyl-5-[(E)-prop-1-enyl]cyclohexane
PubChem CID71142128
Molecular FormulaC21H36F2O
Molecular Weight342.51 g/mol
Exact Mass342.27
IUPAC Name2-[difluoro-(3,4,5-trimethylcyclohexyl)oxymethyl]-1,3-dimethyl-5-[(E)-prop-1-enyl]cyclohexane
SMILESC/C=C/C1CC(C)C(C(F)(F)OC2CC(C)C(C)C(C)C2)C(C)C1
InChIInChI=1S/C21H36F2O/c1-7-8-18-9-15(4)20(16(5)10-18)21(22,23)24-19-11-13(2)17(6)14(3)12-19/h7-8,13-20H,9-12H2,1-6H3/b8-7+
InChIKeyTUNHQMOLSXKJOL-BQYQJAHWSA-N
XLogP6.54
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.51
LogP ≤ 56.54
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 2-[difluoro-(3,4,5-trimethylcyclohexyl)oxymethyl]-1,3-dimethyl-5-[(E)-prop-1-enyl]cyclohexane?
The IUPAC name of 2-[difluoro-(3,4,5-trimethylcyclohexyl)oxymethyl]-1,3-dimethyl-5-[(E)-prop-1-enyl]cyclohexane (CID 71142128) is 2-[difluoro-(3,4,5-trimethylcyclohexyl)oxymethyl]-1,3-dimethyl-5-[(E)-prop-1-enyl]cyclohexane.
What is the SMILES notation for 2-[difluoro-(3,4,5-trimethylcyclohexyl)oxymethyl]-1,3-dimethyl-5-[(E)-prop-1-enyl]cyclohexane?
The canonical SMILES for 2-[difluoro-(3,4,5-trimethylcyclohexyl)oxymethyl]-1,3-dimethyl-5-[(E)-prop-1-enyl]cyclohexane is C/C=C/C1CC(C)C(C(F)(F)OC2CC(C)C(C)C(C)C2)C(C)C1.
What is the InChIKey of 2-[difluoro-(3,4,5-trimethylcyclohexyl)oxymethyl]-1,3-dimethyl-5-[(E)-prop-1-enyl]cyclohexane?
The InChIKey is TUNHQMOLSXKJOL-BQYQJAHWSA-N. The full InChI is InChI=1S/C21H36F2O/c1-7-8-18-9-15(4)20(16(5)10-18)21(22,23)24-19-11-13(2)17(6)14(3)12-19/h7-8,13-20H,9-12H2,1-6H3/b8-7+.
What are the key properties of 2-[difluoro-(3,4,5-trimethylcyclohexyl)oxymethyl]-1,3-dimethyl-5-[(E)-prop-1-enyl]cyclohexane?
2-[difluoro-(3,4,5-trimethylcyclohexyl)oxymethyl]-1,3-dimethyl-5-[(E)-prop-1-enyl]cyclohexane has a molecular weight of 342.51 g/mol, XLogP of 6.54, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[difluoro-(3,4,5-trimethylcyclohexyl)oxymethyl]-1,3-dimethyl-5-[(E)-prop-1-enyl]cyclohexane is sourced from PubChem (CID 71142128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).