1-[(E)-hept-2-enoxy]-4-[4-(1,2,2-trifluoroethenyl)cyclohexyl]cyclohexane

C21H33F3O — CID 139825248

IUPAC1-[(E)-hept-2-enoxy]-4-[4-(1,2,2-trifluoroethenyl)cyclohexyl]cyclohexane
SMILESCCCC/C=C/COC1CCC(C2CCC(C(F)=C(F)F)CC2)CC1
InChIInChI=1S/C21H33F3O/c1-2-3-4-5-6-15-25-19-13-11-17(12-14-19)16-7-9-18(10-8-16)20(22)21(23)24/h5-6,16-19H,2-4,7-15H2,1H3/b6-5+
InChIKeyVSJRUISKVIFXNC-AATRIKPKSA-N
MW358.49 g/mol
LogP7.19
Rot. Bonds8

About 1-[(E)-hept-2-enoxy]-4-[4-(1,2,2-trifluoroethenyl)cyclohexyl]cyclohexane

1-[(E)-hept-2-enoxy]-4-[4-(1,2,2-trifluoroethenyl)cyclohexyl]cyclohexane (PubChem CID 139825248) has the molecular formula C21H33F3O and a molecular weight of 358.49 g/mol. Its IUPAC name is 1-[(E)-hept-2-enoxy]-4-[4-(1,2,2-trifluoroethenyl)cyclohexyl]cyclohexane.

Molecular Properties

Compound Name1-[(E)-hept-2-enoxy]-4-[4-(1,2,2-trifluoroethenyl)cyclohexyl]cyclohexane
PubChem CID139825248
Molecular FormulaC21H33F3O
Molecular Weight358.49 g/mol
Exact Mass358.25
IUPAC Name1-[(E)-hept-2-enoxy]-4-[4-(1,2,2-trifluoroethenyl)cyclohexyl]cyclohexane
SMILESCCCC/C=C/COC1CCC(C2CCC(C(F)=C(F)F)CC2)CC1
InChIInChI=1S/C21H33F3O/c1-2-3-4-5-6-15-25-19-13-11-17(12-14-19)16-7-9-18(10-8-16)20(22)21(23)24/h5-6,16-19H,2-4,7-15H2,1H3/b6-5+
InChIKeyVSJRUISKVIFXNC-AATRIKPKSA-N
XLogP7.19
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.49
LogP ≤ 57.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1,3-bis(hept-2-enoxy)cyclohexane
CID 142724790
1-heptyl-4-[4-[(2E,4E)-octa-2,4-dienoxy]cyclohexyl]cyclohexane
CID 18689101
1-butoxy-4-(4-hex-1-enylcyclohexyl)cyclohexane
CID 57181103
1-[(E)-hex-3-enyl]-4-(4-pentoxycyclohexyl)cyclohexane
CID 67805707
1-hepta-2,4-dienoxy-4-(4-propylcyclohexyl)cyclohexane
CID 54380791
1-butyl-4-[4-[(E)-1,2,3,3,3-pentafluoroprop-1-enyl]cyclohexyl]cyclohexane
CID 58665471
1-butyl-4-[4-[(Z)-1,2,3,3,3-pentafluoroprop-1-enyl]cyclohexyl]cyclohexane
CID 23534799
1-but-2-enyl-4-(4-butoxycyclohexyl)cyclohexane
CID 57032891
1-ethoxy-4-[2-(4-hex-1-enylcyclohexyl)ethyl]cyclohexane
CID 57154676
2-[(E)-hept-2-enoxy]oxane
CID 12861157
[(Z)-1-fluoronon-1-enyl]cyclopropane
CID 44549689
1-butoxy-4-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexane
CID 71106589

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-hept-2-enoxy]-4-[4-(1,2,2-trifluoroethenyl)cyclohexyl]cyclohexane?
The IUPAC name of 1-[(E)-hept-2-enoxy]-4-[4-(1,2,2-trifluoroethenyl)cyclohexyl]cyclohexane (CID 139825248) is 1-[(E)-hept-2-enoxy]-4-[4-(1,2,2-trifluoroethenyl)cyclohexyl]cyclohexane.
What is the SMILES notation for 1-[(E)-hept-2-enoxy]-4-[4-(1,2,2-trifluoroethenyl)cyclohexyl]cyclohexane?
The canonical SMILES for 1-[(E)-hept-2-enoxy]-4-[4-(1,2,2-trifluoroethenyl)cyclohexyl]cyclohexane is CCCC/C=C/COC1CCC(C2CCC(C(F)=C(F)F)CC2)CC1.
What is the InChIKey of 1-[(E)-hept-2-enoxy]-4-[4-(1,2,2-trifluoroethenyl)cyclohexyl]cyclohexane?
The InChIKey is VSJRUISKVIFXNC-AATRIKPKSA-N. The full InChI is InChI=1S/C21H33F3O/c1-2-3-4-5-6-15-25-19-13-11-17(12-14-19)16-7-9-18(10-8-16)20(22)21(23)24/h5-6,16-19H,2-4,7-15H2,1H3/b6-5+.
What are the key properties of 1-[(E)-hept-2-enoxy]-4-[4-(1,2,2-trifluoroethenyl)cyclohexyl]cyclohexane?
1-[(E)-hept-2-enoxy]-4-[4-(1,2,2-trifluoroethenyl)cyclohexyl]cyclohexane has a molecular weight of 358.49 g/mol, XLogP of 7.19, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-hept-2-enoxy]-4-[4-(1,2,2-trifluoroethenyl)cyclohexyl]cyclohexane is sourced from PubChem (CID 139825248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).