Methane;molecular hydrogen;1-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexen-1-yl]-4-(trifluoromethoxy)benzene

C₂₃H₃₃F₃O — CID 159981765

About Methane;molecular hydrogen;1-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexen-1-yl]-4-(trifluoromethoxy)benzene

Methane;molecular hydrogen;1-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexen-1-yl]-4-(trifluoromethoxy)benzene (PubChem CID 159981765) has the molecular formula C₂₃H₃₃F₃O and a molecular weight of 382.51 g/mol. Its IUPAC name is methane;molecular hydrogen;1-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexen-1-yl]-4-(trifluoromethoxy)benzene.

Molecular Properties

• Compound Name: Methane;molecular hydrogen;1-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexen-1-yl]-4-(trifluoromethoxy)benzene
• PubChem CID: 159981765
• Molecular Formula: C₂₃H₃₃F₃O
• Molecular Weight: 382.51 g/mol
• Exact Mass: 382.25
• IUPAC Name: methane;molecular hydrogen;1-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexen-1-yl]-4-(trifluoromethoxy)benzene
• SMILES: C.C/C=C/C1CCC(C2CC=C(c3ccc(OC(F)(F)F)cc3)CC2)CC1.[H][H]
• InChI: InChI=1S/C22H27F3O.CH4.H2/c1-2-3-16-4-6-17(7-5-16)18-8-10-19(11-9-18)20-12-14-21(15-13-20)26-22(23,24)25;;/h2-3,10,12-18H,4-9,11H2,1H3;1H4;1H/b3-2+
• InChIKey: OFVZVQMYOUEDBY-WTVBWJGASA-N
• XLogP: 8.03
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	382.51
LogP ≤ 5	8.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Methane;molecular hydrogen;1-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexen-1-yl]-4-(trifluoromethoxy)benzene?

The IUPAC name of Methane;molecular hydrogen;1-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexen-1-yl]-4-(trifluoromethoxy)benzene (CID 159981765) is methane;molecular hydrogen;1-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexen-1-yl]-4-(trifluoromethoxy)benzene.

What is the SMILES notation for Methane;molecular hydrogen;1-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexen-1-yl]-4-(trifluoromethoxy)benzene?

The canonical SMILES for Methane;molecular hydrogen;1-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexen-1-yl]-4-(trifluoromethoxy)benzene is C.C/C=C/C1CCC(C2CC=C(c3ccc(OC(F)(F)F)cc3)CC2)CC1.[H][H].

What is the InChIKey of Methane;molecular hydrogen;1-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexen-1-yl]-4-(trifluoromethoxy)benzene?

The InChIKey is OFVZVQMYOUEDBY-WTVBWJGASA-N. The full InChI is InChI=1S/C22H27F3O.CH4.H2/c1-2-3-16-4-6-17(7-5-16)18-8-10-19(11-9-18)20-12-14-21(15-13-20)26-22(23,24)25;;/h2-3,10,12-18H,4-9,11H2,1H3;1H4;1H/b3-2+;;.

What are the key properties of Methane;molecular hydrogen;1-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexen-1-yl]-4-(trifluoromethoxy)benzene?

Methane;molecular hydrogen;1-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexen-1-yl]-4-(trifluoromethoxy)benzene has a molecular weight of 382.51 g/mol, XLogP of 8.03, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for Methane;molecular hydrogen;1-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexen-1-yl]-4-(trifluoromethoxy)benzene is sourced from PubChem (CID 159981765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 159981765 — identifiers, structure, computed properties (public domain)

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