1-[4-(4-ethenylcyclohexyl)cyclohexyl]-4-ethoxy-5,5,6,6-tetrafluorocyclohexa-1,3-diene

C22H30F4O — CID 121476237

IUPAC1-[4-(4-ethenylcyclohexyl)cyclohexyl]-4-ethoxy-5,5,6,6-tetrafluorocyclohexa-1,3-diene
SMILESC=CC1CCC(C2CCC(C3=CC=C(OCC)C(F)(F)C3(F)F)CC2)CC1
InChIInChI=1S/C22H30F4O/c1-3-15-5-7-16(8-6-15)17-9-11-18(12-10-17)19-13-14-20(27-4-2)22(25,26)21(19,23)24/h3,13-18H,1,4-12H2,2H3
InChIKeyRGLMEHOEGDZFJI-UHFFFAOYSA-N
MW386.47 g/mol
LogP6.92
Rot. Bonds5

About 1-[4-(4-ethenylcyclohexyl)cyclohexyl]-4-ethoxy-5,5,6,6-tetrafluorocyclohexa-1,3-diene

1-[4-(4-ethenylcyclohexyl)cyclohexyl]-4-ethoxy-5,5,6,6-tetrafluorocyclohexa-1,3-diene (PubChem CID 121476237) has the molecular formula C22H30F4O and a molecular weight of 386.47 g/mol. Its IUPAC name is 1-[4-(4-ethenylcyclohexyl)cyclohexyl]-4-ethoxy-5,5,6,6-tetrafluorocyclohexa-1,3-diene.

Molecular Properties

Compound Name1-[4-(4-ethenylcyclohexyl)cyclohexyl]-4-ethoxy-5,5,6,6-tetrafluorocyclohexa-1,3-diene
PubChem CID121476237
Molecular FormulaC22H30F4O
Molecular Weight386.47 g/mol
Exact Mass386.22
IUPAC Name1-[4-(4-ethenylcyclohexyl)cyclohexyl]-4-ethoxy-5,5,6,6-tetrafluorocyclohexa-1,3-diene
SMILESC=CC1CCC(C2CCC(C3=CC=C(OCC)C(F)(F)C3(F)F)CC2)CC1
InChIInChI=1S/C22H30F4O/c1-3-15-5-7-16(8-6-15)17-9-11-18(12-10-17)19-13-14-20(27-4-2)22(25,26)21(19,23)24/h3,13-18H,1,4-12H2,2H3
InChIKeyRGLMEHOEGDZFJI-UHFFFAOYSA-N
XLogP6.92
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.47
LogP ≤ 56.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-ethenylcyclohexyl)cyclohexyl]-4-ethoxy-5,5,6,6-tetrafluorocyclohexa-1,3-diene?
The IUPAC name of 1-[4-(4-ethenylcyclohexyl)cyclohexyl]-4-ethoxy-5,5,6,6-tetrafluorocyclohexa-1,3-diene (CID 121476237) is 1-[4-(4-ethenylcyclohexyl)cyclohexyl]-4-ethoxy-5,5,6,6-tetrafluorocyclohexa-1,3-diene.
What is the SMILES notation for 1-[4-(4-ethenylcyclohexyl)cyclohexyl]-4-ethoxy-5,5,6,6-tetrafluorocyclohexa-1,3-diene?
The canonical SMILES for 1-[4-(4-ethenylcyclohexyl)cyclohexyl]-4-ethoxy-5,5,6,6-tetrafluorocyclohexa-1,3-diene is C=CC1CCC(C2CCC(C3=CC=C(OCC)C(F)(F)C3(F)F)CC2)CC1.
What is the InChIKey of 1-[4-(4-ethenylcyclohexyl)cyclohexyl]-4-ethoxy-5,5,6,6-tetrafluorocyclohexa-1,3-diene?
The InChIKey is RGLMEHOEGDZFJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30F4O/c1-3-15-5-7-16(8-6-15)17-9-11-18(12-10-17)19-13-14-20(27-4-2)22(25,26)21(19,23)24/h3,13-18H,1,4-12H2,2H3.
What are the key properties of 1-[4-(4-ethenylcyclohexyl)cyclohexyl]-4-ethoxy-5,5,6,6-tetrafluorocyclohexa-1,3-diene?
1-[4-(4-ethenylcyclohexyl)cyclohexyl]-4-ethoxy-5,5,6,6-tetrafluorocyclohexa-1,3-diene has a molecular weight of 386.47 g/mol, XLogP of 6.92, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-ethenylcyclohexyl)cyclohexyl]-4-ethoxy-5,5,6,6-tetrafluorocyclohexa-1,3-diene is sourced from PubChem (CID 121476237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).