1-[difluoro-(4-methylcyclohexyl)oxymethyl]-4-[(E)-2-(4-methylcyclohexyl)ethenyl]cyclohexane

C23H38F2O — CID 20705534

IUPAC1-[difluoro-(4-methylcyclohexyl)oxymethyl]-4-[(E)-2-(4-methylcyclohexyl)ethenyl]cyclohexane
SMILESCC1CCC(/C=C/C2CCC(C(F)(F)OC3CCC(C)CC3)CC2)CC1
InChIInChI=1S/C23H38F2O/c1-17-3-7-19(8-4-17)9-10-20-11-13-21(14-12-20)23(24,25)26-22-15-5-18(2)6-16-22/h9-10,17-22H,3-8,11-16H2,1-2H3/b10-9+
InChIKeyYSLXBGKCMSSYBO-MDZDMXLPSA-N
MW368.55 g/mol
LogP7.36
Rot. Bonds5

About 1-[difluoro-(4-methylcyclohexyl)oxymethyl]-4-[(E)-2-(4-methylcyclohexyl)ethenyl]cyclohexane

1-[difluoro-(4-methylcyclohexyl)oxymethyl]-4-[(E)-2-(4-methylcyclohexyl)ethenyl]cyclohexane (PubChem CID 20705534) has the molecular formula C23H38F2O and a molecular weight of 368.55 g/mol. Its IUPAC name is 1-[difluoro-(4-methylcyclohexyl)oxymethyl]-4-[(E)-2-(4-methylcyclohexyl)ethenyl]cyclohexane.

Molecular Properties

Compound Name1-[difluoro-(4-methylcyclohexyl)oxymethyl]-4-[(E)-2-(4-methylcyclohexyl)ethenyl]cyclohexane
PubChem CID20705534
Molecular FormulaC23H38F2O
Molecular Weight368.55 g/mol
Exact Mass368.29
IUPAC Name1-[difluoro-(4-methylcyclohexyl)oxymethyl]-4-[(E)-2-(4-methylcyclohexyl)ethenyl]cyclohexane
SMILESCC1CCC(/C=C/C2CCC(C(F)(F)OC3CCC(C)CC3)CC2)CC1
InChIInChI=1S/C23H38F2O/c1-17-3-7-19(8-4-17)9-10-20-11-13-21(14-12-20)23(24,25)26-22-15-5-18(2)6-16-22/h9-10,17-22H,3-8,11-16H2,1-2H3/b10-9+
InChIKeyYSLXBGKCMSSYBO-MDZDMXLPSA-N
XLogP7.36
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.55
LogP ≤ 57.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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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)-6-fluorohex-3-enyl]-4-[2-[4-(1-methoxyethyl)cyclohexyl]ethyl]cyclohexane
CID 19695360
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
2-(2,2-difluoroethenyl)-5-[4-[4-[2-[4-[(E)-prop-1-enyl]cyclohexyl]ethyl]cyclohexyl]cyclohexyl]oxane
CID 20599464
2-(2,2-difluoroethenyl)-5-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexyl]oxane
CID 20599472

Frequently Asked Questions

What is the IUPAC name of 1-[difluoro-(4-methylcyclohexyl)oxymethyl]-4-[(E)-2-(4-methylcyclohexyl)ethenyl]cyclohexane?
The IUPAC name of 1-[difluoro-(4-methylcyclohexyl)oxymethyl]-4-[(E)-2-(4-methylcyclohexyl)ethenyl]cyclohexane (CID 20705534) is 1-[difluoro-(4-methylcyclohexyl)oxymethyl]-4-[(E)-2-(4-methylcyclohexyl)ethenyl]cyclohexane.
What is the SMILES notation for 1-[difluoro-(4-methylcyclohexyl)oxymethyl]-4-[(E)-2-(4-methylcyclohexyl)ethenyl]cyclohexane?
The canonical SMILES for 1-[difluoro-(4-methylcyclohexyl)oxymethyl]-4-[(E)-2-(4-methylcyclohexyl)ethenyl]cyclohexane is CC1CCC(/C=C/C2CCC(C(F)(F)OC3CCC(C)CC3)CC2)CC1.
What is the InChIKey of 1-[difluoro-(4-methylcyclohexyl)oxymethyl]-4-[(E)-2-(4-methylcyclohexyl)ethenyl]cyclohexane?
The InChIKey is YSLXBGKCMSSYBO-MDZDMXLPSA-N. The full InChI is InChI=1S/C23H38F2O/c1-17-3-7-19(8-4-17)9-10-20-11-13-21(14-12-20)23(24,25)26-22-15-5-18(2)6-16-22/h9-10,17-22H,3-8,11-16H2,1-2H3/b10-9+.
What are the key properties of 1-[difluoro-(4-methylcyclohexyl)oxymethyl]-4-[(E)-2-(4-methylcyclohexyl)ethenyl]cyclohexane?
1-[difluoro-(4-methylcyclohexyl)oxymethyl]-4-[(E)-2-(4-methylcyclohexyl)ethenyl]cyclohexane has a molecular weight of 368.55 g/mol, XLogP of 7.36, 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-[(E)-2-(4-methylcyclohexyl)ethenyl]cyclohexane is sourced from PubChem (CID 20705534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).