5-octoxy-2-[4-(2,2,2-trifluoroethoxy)cyclohexa-1,5-dien-1-yl]-1,3-dioxane

C20H31F3O4 — CID 56611565

IUPAC5-octoxy-2-[4-(2,2,2-trifluoroethoxy)cyclohexa-1,5-dien-1-yl]-1,3-dioxane
SMILESCCCCCCCCOC1COC(C2=CCC(OCC(F)(F)F)C=C2)OC1
InChIInChI=1S/C20H31F3O4/c1-2-3-4-5-6-7-12-24-18-13-25-19(26-14-18)16-8-10-17(11-9-16)27-15-20(21,22)23/h8-10,17-19H,2-7,11-15H2,1H3
InChIKeyMQXGCEPFTLPXBQ-UHFFFAOYSA-N
MW392.46 g/mol
LogP4.94
Rot. Bonds11

About 5-octoxy-2-[4-(2,2,2-trifluoroethoxy)cyclohexa-1,5-dien-1-yl]-1,3-dioxane

5-octoxy-2-[4-(2,2,2-trifluoroethoxy)cyclohexa-1,5-dien-1-yl]-1,3-dioxane (PubChem CID 56611565) has the molecular formula C20H31F3O4 and a molecular weight of 392.46 g/mol. Its IUPAC name is 5-octoxy-2-[4-(2,2,2-trifluoroethoxy)cyclohexa-1,5-dien-1-yl]-1,3-dioxane.

Molecular Properties

Compound Name5-octoxy-2-[4-(2,2,2-trifluoroethoxy)cyclohexa-1,5-dien-1-yl]-1,3-dioxane
PubChem CID56611565
Molecular FormulaC20H31F3O4
Molecular Weight392.46 g/mol
Exact Mass392.22
IUPAC Name5-octoxy-2-[4-(2,2,2-trifluoroethoxy)cyclohexa-1,5-dien-1-yl]-1,3-dioxane
SMILESCCCCCCCCOC1COC(C2=CCC(OCC(F)(F)F)C=C2)OC1
InChIInChI=1S/C20H31F3O4/c1-2-3-4-5-6-7-12-24-18-13-25-19(26-14-18)16-8-10-17(11-9-16)27-15-20(21,22)23/h8-10,17-19H,2-7,11-15H2,1H3
InChIKeyMQXGCEPFTLPXBQ-UHFFFAOYSA-N
XLogP4.94
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-octoxy-2-[4-(2,2,2-trifluoroethoxy)cyclohexa-1,5-dien-1-yl]-1,3-dioxane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(4-octylcyclohexyl)-5-(2,2,2-trifluoroethoxy)cyclohexa-1,3-diene
CID 56624612
2-[4-(1,1,2,2,3,3,4-heptafluorobutoxy)cyclohexa-1,5-dien-1-yl]-5-heptyl-1,3-dioxane
CID 56636330
5-decyl-2-[4-(1,1,2,2,3,3,4-heptafluorobutoxy)cyclohexa-1,5-dien-1-yl]-1,3-dioxane
CID 56623730
5-decoxy-2-phenyl-1,3-dioxane
CID 15077847
2-phenyl-5-[6-[(2-phenyl-1,3-dioxan-5-yl)oxy]hexoxy]-1,3-dioxane
CID 59848177
5-butoxy-2-[6-[2-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-5-fluoronaphthalen-2-yl]-1,3-dioxane
CID 139874580
heptoxycyclopropane
CID 54099544
(2S,5R)-2,5-dibutoxyoxane
CID 2311827
(3S,3aR,6R,6aR)-6-octoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol;(3R,3aR,6S,6aR)-6-octoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
CID 157491589
2-butoxy-2H-pyran-5-one
CID 21397289
(2S,3S,6R)-6-hexoxy-2-(trifluoromethyl)-3,6-dihydro-2H-pyran-3-ol
CID 22880101
2-[4-(4-pentoxycyclohexyl)cyclohexyl]-5-(4,4,4-trifluorobutyl)-1,3-dioxane
CID 19026629

Frequently Asked Questions

What is the IUPAC name of 5-octoxy-2-[4-(2,2,2-trifluoroethoxy)cyclohexa-1,5-dien-1-yl]-1,3-dioxane?
The IUPAC name of 5-octoxy-2-[4-(2,2,2-trifluoroethoxy)cyclohexa-1,5-dien-1-yl]-1,3-dioxane (CID 56611565) is 5-octoxy-2-[4-(2,2,2-trifluoroethoxy)cyclohexa-1,5-dien-1-yl]-1,3-dioxane.
What is the SMILES notation for 5-octoxy-2-[4-(2,2,2-trifluoroethoxy)cyclohexa-1,5-dien-1-yl]-1,3-dioxane?
The canonical SMILES for 5-octoxy-2-[4-(2,2,2-trifluoroethoxy)cyclohexa-1,5-dien-1-yl]-1,3-dioxane is CCCCCCCCOC1COC(C2=CCC(OCC(F)(F)F)C=C2)OC1.
What is the InChIKey of 5-octoxy-2-[4-(2,2,2-trifluoroethoxy)cyclohexa-1,5-dien-1-yl]-1,3-dioxane?
The InChIKey is MQXGCEPFTLPXBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31F3O4/c1-2-3-4-5-6-7-12-24-18-13-25-19(26-14-18)16-8-10-17(11-9-16)27-15-20(21,22)23/h8-10,17-19H,2-7,11-15H2,1H3.
What are the key properties of 5-octoxy-2-[4-(2,2,2-trifluoroethoxy)cyclohexa-1,5-dien-1-yl]-1,3-dioxane?
5-octoxy-2-[4-(2,2,2-trifluoroethoxy)cyclohexa-1,5-dien-1-yl]-1,3-dioxane has a molecular weight of 392.46 g/mol, XLogP of 4.94, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-octoxy-2-[4-(2,2,2-trifluoroethoxy)cyclohexa-1,5-dien-1-yl]-1,3-dioxane is sourced from PubChem (CID 56611565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).