1-ethoxy-4-[4-(4-ethylcyclohexyl)butyl]-5,5,6,6-tetrafluorocyclohexa-1,3-diene

C20H30F4O — CID 121476221

IUPAC1-ethoxy-4-[4-(4-ethylcyclohexyl)butyl]-5,5,6,6-tetrafluorocyclohexa-1,3-diene
SMILESCCOC1=CC=C(CCCCC2CCC(CC)CC2)C(F)(F)C1(F)F
InChIInChI=1S/C20H30F4O/c1-3-15-9-11-16(12-10-15)7-5-6-8-17-13-14-18(25-4-2)20(23,24)19(17,21)22/h13-16H,3-12H2,1-2H3
InChIKeySOOFTPWMEODWIP-UHFFFAOYSA-N
MW362.45 g/mol
LogP6.89
Rot. Bonds8

About 1-ethoxy-4-[4-(4-ethylcyclohexyl)butyl]-5,5,6,6-tetrafluorocyclohexa-1,3-diene

1-ethoxy-4-[4-(4-ethylcyclohexyl)butyl]-5,5,6,6-tetrafluorocyclohexa-1,3-diene (PubChem CID 121476221) has the molecular formula C20H30F4O and a molecular weight of 362.45 g/mol. Its IUPAC name is 1-ethoxy-4-[4-(4-ethylcyclohexyl)butyl]-5,5,6,6-tetrafluorocyclohexa-1,3-diene.

Molecular Properties

Compound Name1-ethoxy-4-[4-(4-ethylcyclohexyl)butyl]-5,5,6,6-tetrafluorocyclohexa-1,3-diene
PubChem CID121476221
Molecular FormulaC20H30F4O
Molecular Weight362.45 g/mol
Exact Mass362.22
IUPAC Name1-ethoxy-4-[4-(4-ethylcyclohexyl)butyl]-5,5,6,6-tetrafluorocyclohexa-1,3-diene
SMILESCCOC1=CC=C(CCCCC2CCC(CC)CC2)C(F)(F)C1(F)F
InChIInChI=1S/C20H30F4O/c1-3-15-9-11-16(12-10-15)7-5-6-8-17-13-14-18(25-4-2)20(23,24)19(17,21)22/h13-16H,3-12H2,1-2H3
InChIKeySOOFTPWMEODWIP-UHFFFAOYSA-N
XLogP6.89
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.45
LogP ≤ 56.89
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-4-[4-(4-ethylcyclohexyl)butyl]-5,5,6,6-tetrafluorocyclohexa-1,3-diene?
The IUPAC name of 1-ethoxy-4-[4-(4-ethylcyclohexyl)butyl]-5,5,6,6-tetrafluorocyclohexa-1,3-diene (CID 121476221) is 1-ethoxy-4-[4-(4-ethylcyclohexyl)butyl]-5,5,6,6-tetrafluorocyclohexa-1,3-diene.
What is the SMILES notation for 1-ethoxy-4-[4-(4-ethylcyclohexyl)butyl]-5,5,6,6-tetrafluorocyclohexa-1,3-diene?
The canonical SMILES for 1-ethoxy-4-[4-(4-ethylcyclohexyl)butyl]-5,5,6,6-tetrafluorocyclohexa-1,3-diene is CCOC1=CC=C(CCCCC2CCC(CC)CC2)C(F)(F)C1(F)F.
What is the InChIKey of 1-ethoxy-4-[4-(4-ethylcyclohexyl)butyl]-5,5,6,6-tetrafluorocyclohexa-1,3-diene?
The InChIKey is SOOFTPWMEODWIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30F4O/c1-3-15-9-11-16(12-10-15)7-5-6-8-17-13-14-18(25-4-2)20(23,24)19(17,21)22/h13-16H,3-12H2,1-2H3.
What are the key properties of 1-ethoxy-4-[4-(4-ethylcyclohexyl)butyl]-5,5,6,6-tetrafluorocyclohexa-1,3-diene?
1-ethoxy-4-[4-(4-ethylcyclohexyl)butyl]-5,5,6,6-tetrafluorocyclohexa-1,3-diene has a molecular weight of 362.45 g/mol, XLogP of 6.89, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethoxy-4-[4-(4-ethylcyclohexyl)butyl]-5,5,6,6-tetrafluorocyclohexa-1,3-diene is sourced from PubChem (CID 121476221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).