2-methyl-5-(4-methylcyclohexyl)-2-[(1Z,3Z)-2,3,4-trifluorohexa-1,3,5-trienyl]oxane

C19H27F3O — CID 142981259

IUPAC2-methyl-5-(4-methylcyclohexyl)-2-[(1Z,3Z)-2,3,4-trifluorohexa-1,3,5-trienyl]oxane
SMILESC=C/C(F)=C(F)\C(F)=C\C1(C)CCC(C2CCC(C)CC2)CO1
InChIInChI=1S/C19H27F3O/c1-4-16(20)18(22)17(21)11-19(3)10-9-15(12-23-19)14-7-5-13(2)6-8-14/h4,11,13-15H,1,5-10,12H2,2-3H3/b17-11-,18-16-
InChIKeyXZEOPMHXNXGYFI-QKMSWXIDSA-N
MW328.42 g/mol
LogP6.19
Rot. Bonds4

About 2-methyl-5-(4-methylcyclohexyl)-2-[(1Z,3Z)-2,3,4-trifluorohexa-1,3,5-trienyl]oxane

2-methyl-5-(4-methylcyclohexyl)-2-[(1Z,3Z)-2,3,4-trifluorohexa-1,3,5-trienyl]oxane (PubChem CID 142981259) has the molecular formula C19H27F3O and a molecular weight of 328.42 g/mol. Its IUPAC name is 2-methyl-5-(4-methylcyclohexyl)-2-[(1Z,3Z)-2,3,4-trifluorohexa-1,3,5-trienyl]oxane.

Molecular Properties

Compound Name2-methyl-5-(4-methylcyclohexyl)-2-[(1Z,3Z)-2,3,4-trifluorohexa-1,3,5-trienyl]oxane
PubChem CID142981259
Molecular FormulaC19H27F3O
Molecular Weight328.42 g/mol
Exact Mass328.20
IUPAC Name2-methyl-5-(4-methylcyclohexyl)-2-[(1Z,3Z)-2,3,4-trifluorohexa-1,3,5-trienyl]oxane
SMILESC=C/C(F)=C(F)\C(F)=C\C1(C)CCC(C2CCC(C)CC2)CO1
InChIInChI=1S/C19H27F3O/c1-4-16(20)18(22)17(21)11-19(3)10-9-15(12-23-19)14-7-5-13(2)6-8-14/h4,11,13-15H,1,5-10,12H2,2-3H3/b17-11-,18-16-
InChIKeyXZEOPMHXNXGYFI-QKMSWXIDSA-N
XLogP6.19
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.42
LogP ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-(2,2-difluoroethenyl)-5-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexyl]oxane
CID 20599472
2-[(E)-2-[4-(3,3-difluoroprop-2-enyl)cyclohexyl]ethenyl]-5-pentyloxane
CID 20599491
2-[(E)-2-[4-(5,5-difluoropent-4-enyl)cyclohexyl]ethenyl]-5-[4-[(E)-prop-1-enyl]cyclohexyl]oxane
CID 20599526
5-[2-[4-(2,2-difluoroethenyl)cyclohexyl]ethyl]-2-[(E)-3-methoxyprop-1-enyl]oxane
CID 20599877
5-[2-[4-(4,4-difluorobut-3-enyl)cyclohexyl]ethyl]-2-[(E)-prop-1-enyl]oxane
CID 20599893
5-[4-[4-(2,2-difluoroethenyl)cyclohexyl]butyl]-2-[(E)-pent-1-enyl]oxane
CID 20599939
5-[4-[4-[4-(3,3-difluoroprop-2-enyl)cyclohexyl]butyl]cyclohexyl]-2-[(E)-prop-1-enyl]oxane
CID 20599971
5-[4-[4-[4-(3,3-difluoroprop-2-enyl)cyclohexyl]cyclohexyl]butyl]-2-[(E)-pent-1-enyl]oxane
CID 20599973
5-[4-[4-(4,4-difluorobut-3-enyl)cyclohexyl]cyclohexyl]-2-[(E)-prop-1-enyl]oxane
CID 20600002
5-[4-(5,5-difluoropent-4-enyl)cyclohexyl]-2-[(E)-prop-1-enyl]oxane
CID 20600032
6-Fluoro-5-[4-(4-fluorobut-1-enyl)cyclohexyl]-5-(trifluoromethoxy)cyclohexa-1,3-diene
CID 67589298
5-[4-(5-Fluoropent-1-enyl)cyclohexyl]-5-(trifluoromethoxy)cyclohexa-1,3-diene
CID 67590185

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-(4-methylcyclohexyl)-2-[(1Z,3Z)-2,3,4-trifluorohexa-1,3,5-trienyl]oxane?
The IUPAC name of 2-methyl-5-(4-methylcyclohexyl)-2-[(1Z,3Z)-2,3,4-trifluorohexa-1,3,5-trienyl]oxane (CID 142981259) is 2-methyl-5-(4-methylcyclohexyl)-2-[(1Z,3Z)-2,3,4-trifluorohexa-1,3,5-trienyl]oxane.
What is the SMILES notation for 2-methyl-5-(4-methylcyclohexyl)-2-[(1Z,3Z)-2,3,4-trifluorohexa-1,3,5-trienyl]oxane?
The canonical SMILES for 2-methyl-5-(4-methylcyclohexyl)-2-[(1Z,3Z)-2,3,4-trifluorohexa-1,3,5-trienyl]oxane is C=C/C(F)=C(F)\C(F)=C\C1(C)CCC(C2CCC(C)CC2)CO1.
What is the InChIKey of 2-methyl-5-(4-methylcyclohexyl)-2-[(1Z,3Z)-2,3,4-trifluorohexa-1,3,5-trienyl]oxane?
The InChIKey is XZEOPMHXNXGYFI-QKMSWXIDSA-N. The full InChI is InChI=1S/C19H27F3O/c1-4-16(20)18(22)17(21)11-19(3)10-9-15(12-23-19)14-7-5-13(2)6-8-14/h4,11,13-15H,1,5-10,12H2,2-3H3/b17-11-,18-16-.
What are the key properties of 2-methyl-5-(4-methylcyclohexyl)-2-[(1Z,3Z)-2,3,4-trifluorohexa-1,3,5-trienyl]oxane?
2-methyl-5-(4-methylcyclohexyl)-2-[(1Z,3Z)-2,3,4-trifluorohexa-1,3,5-trienyl]oxane has a molecular weight of 328.42 g/mol, XLogP of 6.19, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-(4-methylcyclohexyl)-2-[(1Z,3Z)-2,3,4-trifluorohexa-1,3,5-trienyl]oxane is sourced from PubChem (CID 142981259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).