1-[difluoro-(4-methylcyclohexyl)oxymethyl]-4-[(4-methylcyclohexyl)methyl]cyclohexene

C22H36F2O — CID 59938779

IUPAC1-[difluoro-(4-methylcyclohexyl)oxymethyl]-4-[(4-methylcyclohexyl)methyl]cyclohexene
SMILESCC1CCC(CC2CC=C(C(F)(F)OC3CCC(C)CC3)CC2)CC1
InChIInChI=1S/C22H36F2O/c1-16-3-7-18(8-4-16)15-19-9-11-20(12-10-19)22(23,24)25-21-13-5-17(2)6-14-21/h11,16-19,21H,3-10,12-15H2,1-2H3
InChIKeyZLSUSYGLNPLEHV-UHFFFAOYSA-N
MW354.53 g/mol
LogP7.12
Rot. Bonds5

About 1-[difluoro-(4-methylcyclohexyl)oxymethyl]-4-[(4-methylcyclohexyl)methyl]cyclohexene

1-[difluoro-(4-methylcyclohexyl)oxymethyl]-4-[(4-methylcyclohexyl)methyl]cyclohexene (PubChem CID 59938779) has the molecular formula C22H36F2O and a molecular weight of 354.53 g/mol. Its IUPAC name is 1-[difluoro-(4-methylcyclohexyl)oxymethyl]-4-[(4-methylcyclohexyl)methyl]cyclohexene.

Molecular Properties

Compound Name1-[difluoro-(4-methylcyclohexyl)oxymethyl]-4-[(4-methylcyclohexyl)methyl]cyclohexene
PubChem CID59938779
Molecular FormulaC22H36F2O
Molecular Weight354.53 g/mol
Exact Mass354.27
IUPAC Name1-[difluoro-(4-methylcyclohexyl)oxymethyl]-4-[(4-methylcyclohexyl)methyl]cyclohexene
SMILESCC1CCC(CC2CC=C(C(F)(F)OC3CCC(C)CC3)CC2)CC1
InChIInChI=1S/C22H36F2O/c1-16-3-7-18(8-4-16)15-19-9-11-20(12-10-19)22(23,24)25-21-13-5-17(2)6-14-21/h11,16-19,21H,3-10,12-15H2,1-2H3
InChIKeyZLSUSYGLNPLEHV-UHFFFAOYSA-N
XLogP7.12
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.53
LogP ≤ 57.12
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-(4-methylcyclohexyl)oxymethyl]-4-[(4-methylcyclohexyl)methyl]cyclohexene?
The IUPAC name of 1-[difluoro-(4-methylcyclohexyl)oxymethyl]-4-[(4-methylcyclohexyl)methyl]cyclohexene (CID 59938779) is 1-[difluoro-(4-methylcyclohexyl)oxymethyl]-4-[(4-methylcyclohexyl)methyl]cyclohexene.
What is the SMILES notation for 1-[difluoro-(4-methylcyclohexyl)oxymethyl]-4-[(4-methylcyclohexyl)methyl]cyclohexene?
The canonical SMILES for 1-[difluoro-(4-methylcyclohexyl)oxymethyl]-4-[(4-methylcyclohexyl)methyl]cyclohexene is CC1CCC(CC2CC=C(C(F)(F)OC3CCC(C)CC3)CC2)CC1.
What is the InChIKey of 1-[difluoro-(4-methylcyclohexyl)oxymethyl]-4-[(4-methylcyclohexyl)methyl]cyclohexene?
The InChIKey is ZLSUSYGLNPLEHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36F2O/c1-16-3-7-18(8-4-16)15-19-9-11-20(12-10-19)22(23,24)25-21-13-5-17(2)6-14-21/h11,16-19,21H,3-10,12-15H2,1-2H3.
What are the key properties of 1-[difluoro-(4-methylcyclohexyl)oxymethyl]-4-[(4-methylcyclohexyl)methyl]cyclohexene?
1-[difluoro-(4-methylcyclohexyl)oxymethyl]-4-[(4-methylcyclohexyl)methyl]cyclohexene has a molecular weight of 354.53 g/mol, XLogP of 7.12, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[difluoro-(4-methylcyclohexyl)oxymethyl]-4-[(4-methylcyclohexyl)methyl]cyclohexene is sourced from PubChem (CID 59938779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).