1-ethoxy-5,5,6,6-tetrafluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]cyclohexa-1,3-diene

C25H38F4O — CID 121476235

IUPAC1-ethoxy-5,5,6,6-tetrafluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]cyclohexa-1,3-diene
SMILESCCCCCC1CCC(C2CCC(C3=CC=C(OCC)C(F)(F)C3(F)F)CC2)CC1
InChIInChI=1S/C25H38F4O/c1-3-5-6-7-18-8-10-19(11-9-18)20-12-14-21(15-13-20)22-16-17-23(30-4-2)25(28,29)24(22,26)27/h16-21H,3-15H2,1-2H3
InChIKeyOKLZIFXAXYNUJI-UHFFFAOYSA-N
MW430.57 g/mol
LogP8.31
Rot. Bonds8

About 1-ethoxy-5,5,6,6-tetrafluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]cyclohexa-1,3-diene

1-ethoxy-5,5,6,6-tetrafluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]cyclohexa-1,3-diene (PubChem CID 121476235) has the molecular formula C25H38F4O and a molecular weight of 430.57 g/mol. Its IUPAC name is 1-ethoxy-5,5,6,6-tetrafluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]cyclohexa-1,3-diene.

Molecular Properties

Compound Name1-ethoxy-5,5,6,6-tetrafluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]cyclohexa-1,3-diene
PubChem CID121476235
Molecular FormulaC25H38F4O
Molecular Weight430.57 g/mol
Exact Mass430.29
IUPAC Name1-ethoxy-5,5,6,6-tetrafluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]cyclohexa-1,3-diene
SMILESCCCCCC1CCC(C2CCC(C3=CC=C(OCC)C(F)(F)C3(F)F)CC2)CC1
InChIInChI=1S/C25H38F4O/c1-3-5-6-7-18-8-10-19(11-9-18)20-12-14-21(15-13-20)22-16-17-23(30-4-2)25(28,29)24(22,26)27/h16-21H,3-15H2,1-2H3
InChIKeyOKLZIFXAXYNUJI-UHFFFAOYSA-N
XLogP8.31
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.57
LogP ≤ 58.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-ethoxy-5,5,6,6-tetrafluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]cyclohexa-1,3-diene?
The IUPAC name of 1-ethoxy-5,5,6,6-tetrafluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]cyclohexa-1,3-diene (CID 121476235) is 1-ethoxy-5,5,6,6-tetrafluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]cyclohexa-1,3-diene.
What is the SMILES notation for 1-ethoxy-5,5,6,6-tetrafluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]cyclohexa-1,3-diene?
The canonical SMILES for 1-ethoxy-5,5,6,6-tetrafluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]cyclohexa-1,3-diene is CCCCCC1CCC(C2CCC(C3=CC=C(OCC)C(F)(F)C3(F)F)CC2)CC1.
What is the InChIKey of 1-ethoxy-5,5,6,6-tetrafluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]cyclohexa-1,3-diene?
The InChIKey is OKLZIFXAXYNUJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38F4O/c1-3-5-6-7-18-8-10-19(11-9-18)20-12-14-21(15-13-20)22-16-17-23(30-4-2)25(28,29)24(22,26)27/h16-21H,3-15H2,1-2H3.
What are the key properties of 1-ethoxy-5,5,6,6-tetrafluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]cyclohexa-1,3-diene?
1-ethoxy-5,5,6,6-tetrafluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]cyclohexa-1,3-diene has a molecular weight of 430.57 g/mol, XLogP of 8.31, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethoxy-5,5,6,6-tetrafluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]cyclohexa-1,3-diene is sourced from PubChem (CID 121476235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).