1-methyl-4-[[4-[4-(2,3,3,3-tetrafluoroprop-1-enyl)cyclohexyl]cyclohexyl]oxymethyl]cyclohexane

C23H36F4O — CID 58665475

IUPAC1-methyl-4-[[4-[4-(2,3,3,3-tetrafluoroprop-1-enyl)cyclohexyl]cyclohexyl]oxymethyl]cyclohexane
SMILESCC1CCC(COC2CCC(C3CCC(C=C(F)C(F)(F)F)CC3)CC2)CC1
InChIInChI=1S/C23H36F4O/c1-16-2-4-18(5-3-16)15-28-21-12-10-20(11-13-21)19-8-6-17(7-9-19)14-22(24)23(25,26)27/h14,16-21H,2-13,15H2,1H3
InChIKeyXORFSBNUVKYITF-UHFFFAOYSA-N
MW404.53 g/mol
LogP7.61
Rot. Bonds5

About 1-methyl-4-[[4-[4-(2,3,3,3-tetrafluoroprop-1-enyl)cyclohexyl]cyclohexyl]oxymethyl]cyclohexane

1-methyl-4-[[4-[4-(2,3,3,3-tetrafluoroprop-1-enyl)cyclohexyl]cyclohexyl]oxymethyl]cyclohexane (PubChem CID 58665475) has the molecular formula C23H36F4O and a molecular weight of 404.53 g/mol. Its IUPAC name is 1-methyl-4-[[4-[4-(2,3,3,3-tetrafluoroprop-1-enyl)cyclohexyl]cyclohexyl]oxymethyl]cyclohexane.

Molecular Properties

Compound Name1-methyl-4-[[4-[4-(2,3,3,3-tetrafluoroprop-1-enyl)cyclohexyl]cyclohexyl]oxymethyl]cyclohexane
PubChem CID58665475
Molecular FormulaC23H36F4O
Molecular Weight404.53 g/mol
Exact Mass404.27
IUPAC Name1-methyl-4-[[4-[4-(2,3,3,3-tetrafluoroprop-1-enyl)cyclohexyl]cyclohexyl]oxymethyl]cyclohexane
SMILESCC1CCC(COC2CCC(C3CCC(C=C(F)C(F)(F)F)CC3)CC2)CC1
InChIInChI=1S/C23H36F4O/c1-16-2-4-18(5-3-16)15-28-21-12-10-20(11-13-21)19-8-6-17(7-9-19)14-22(24)23(25,26)27/h14,16-21H,2-13,15H2,1H3
InChIKeyXORFSBNUVKYITF-UHFFFAOYSA-N
XLogP7.61
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.53
LogP ≤ 57.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 1-methyl-4-[[4-[4-(2,3,3,3-tetrafluoroprop-1-enyl)cyclohexyl]cyclohexyl]oxymethyl]cyclohexane with MolForge

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Related Compounds

1-ethoxy-4-[2-[4-[(E)-5-fluoropent-1-enyl]cyclohexyl]ethyl]cyclohexane
CID 19695215
1-[(E)-7-fluorohept-1-enyl]-4-[4-(4-methoxycyclohexyl)cyclohexyl]cyclohexane
CID 19695231
1-butoxy-4-[4-[4-[(E)-4-fluorobut-1-enyl]cyclohexyl]cyclohexyl]cyclohexane
CID 19695245
1-[(E)-6-fluorohex-2-enyl]-4-[4-[4-(1-methoxyethyl)cyclohexyl]cyclohexyl]cyclohexane
CID 19695252
1-[4-[(E)-5-fluorohept-1-enyl]cyclohexyl]-4-[4-(methoxymethyl)cyclohexyl]cyclohexane
CID 19695318
1-(1-ethoxyethyl)-4-[4-[(E)-5-fluoropent-3-enyl]cyclohexyl]cyclohexane
CID 19695327
1-[(E)-4-fluorobut-1-enyl]-4-(4-propoxycyclohexyl)cyclohexane
CID 19695441
1-[(E)-5-fluorohept-3-enyl]-4-[4-(4-propoxycyclohexyl)cyclohexyl]cyclohexane
CID 19695469
1-ethoxy-4-[4-[(E)-7-fluorohept-4-enyl]cyclohexyl]cyclohexane
CID 19695478
1-(2,2-Difluoroethenyl)-4-(4-dodecoxycyclohexyl)cyclohexane
CID 19842702
1-(2,2-Difluoroethenyl)-4-(4-ethoxycyclohexyl)cyclohexane
CID 19842730
1-Decoxy-4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexane
CID 19842733

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[[4-[4-(2,3,3,3-tetrafluoroprop-1-enyl)cyclohexyl]cyclohexyl]oxymethyl]cyclohexane?
The IUPAC name of 1-methyl-4-[[4-[4-(2,3,3,3-tetrafluoroprop-1-enyl)cyclohexyl]cyclohexyl]oxymethyl]cyclohexane (CID 58665475) is 1-methyl-4-[[4-[4-(2,3,3,3-tetrafluoroprop-1-enyl)cyclohexyl]cyclohexyl]oxymethyl]cyclohexane.
What is the SMILES notation for 1-methyl-4-[[4-[4-(2,3,3,3-tetrafluoroprop-1-enyl)cyclohexyl]cyclohexyl]oxymethyl]cyclohexane?
The canonical SMILES for 1-methyl-4-[[4-[4-(2,3,3,3-tetrafluoroprop-1-enyl)cyclohexyl]cyclohexyl]oxymethyl]cyclohexane is CC1CCC(COC2CCC(C3CCC(C=C(F)C(F)(F)F)CC3)CC2)CC1.
What is the InChIKey of 1-methyl-4-[[4-[4-(2,3,3,3-tetrafluoroprop-1-enyl)cyclohexyl]cyclohexyl]oxymethyl]cyclohexane?
The InChIKey is XORFSBNUVKYITF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36F4O/c1-16-2-4-18(5-3-16)15-28-21-12-10-20(11-13-21)19-8-6-17(7-9-19)14-22(24)23(25,26)27/h14,16-21H,2-13,15H2,1H3.
What are the key properties of 1-methyl-4-[[4-[4-(2,3,3,3-tetrafluoroprop-1-enyl)cyclohexyl]cyclohexyl]oxymethyl]cyclohexane?
1-methyl-4-[[4-[4-(2,3,3,3-tetrafluoroprop-1-enyl)cyclohexyl]cyclohexyl]oxymethyl]cyclohexane has a molecular weight of 404.53 g/mol, XLogP of 7.61, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[[4-[4-(2,3,3,3-tetrafluoroprop-1-enyl)cyclohexyl]cyclohexyl]oxymethyl]cyclohexane is sourced from PubChem (CID 58665475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).