2-[4-(1,1,2,2,3,3,4-heptafluorobutoxy)cyclohexa-1,5-dien-1-yl]-5-octyl-1,3-dioxane

C22H31F7O3 — CID 56623609

IUPAC2-[4-(1,1,2,2,3,3,4-heptafluorobutoxy)cyclohexa-1,5-dien-1-yl]-5-octyl-1,3-dioxane
SMILESCCCCCCCCC1COC(C2=CCC(OC(F)(F)C(F)(F)C(F)(F)CF)C=C2)OC1
InChIInChI=1S/C22H31F7O3/c1-2-3-4-5-6-7-8-16-13-30-19(31-14-16)17-9-11-18(12-10-17)32-22(28,29)21(26,27)20(24,25)15-23/h9-11,16,18-19H,2-8,12-15H2,1H3
InChIKeyPTTZOYHBOWIELJ-UHFFFAOYSA-N
MW476.47 g/mol
LogP6.83
Rot. Bonds13

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

2-[4-(1,1,2,2,3,3,4-heptafluorobutoxy)cyclohexa-1,5-dien-1-yl]-5-octyl-1,3-dioxane (PubChem CID 56623609) has the molecular formula C22H31F7O3 and a molecular weight of 476.47 g/mol. Its IUPAC name is 2-[4-(1,1,2,2,3,3,4-heptafluorobutoxy)cyclohexa-1,5-dien-1-yl]-5-octyl-1,3-dioxane.

Molecular Properties

Compound Name2-[4-(1,1,2,2,3,3,4-heptafluorobutoxy)cyclohexa-1,5-dien-1-yl]-5-octyl-1,3-dioxane
PubChem CID56623609
Molecular FormulaC22H31F7O3
Molecular Weight476.47 g/mol
Exact Mass476.22
IUPAC Name2-[4-(1,1,2,2,3,3,4-heptafluorobutoxy)cyclohexa-1,5-dien-1-yl]-5-octyl-1,3-dioxane
SMILESCCCCCCCCC1COC(C2=CCC(OC(F)(F)C(F)(F)C(F)(F)CF)C=C2)OC1
InChIInChI=1S/C22H31F7O3/c1-2-3-4-5-6-7-8-16-13-30-19(31-14-16)17-9-11-18(12-10-17)32-22(28,29)21(26,27)20(24,25)15-23/h9-11,16,18-19H,2-8,12-15H2,1H3
InChIKeyPTTZOYHBOWIELJ-UHFFFAOYSA-N
XLogP6.83
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.47
LogP ≤ 56.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[4-(1,1,2,2,3,3,4-heptafluorobutoxy)cyclohexa-1,5-dien-1-yl]-5-octyl-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

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,1,2,2,3,3,4-heptafluorobutoxy)cyclohexa-1,5-dien-1-yl]-5-octyl-1,3-dioxane?
The IUPAC name of 2-[4-(1,1,2,2,3,3,4-heptafluorobutoxy)cyclohexa-1,5-dien-1-yl]-5-octyl-1,3-dioxane (CID 56623609) is 2-[4-(1,1,2,2,3,3,4-heptafluorobutoxy)cyclohexa-1,5-dien-1-yl]-5-octyl-1,3-dioxane.
What is the SMILES notation for 2-[4-(1,1,2,2,3,3,4-heptafluorobutoxy)cyclohexa-1,5-dien-1-yl]-5-octyl-1,3-dioxane?
The canonical SMILES for 2-[4-(1,1,2,2,3,3,4-heptafluorobutoxy)cyclohexa-1,5-dien-1-yl]-5-octyl-1,3-dioxane is CCCCCCCCC1COC(C2=CCC(OC(F)(F)C(F)(F)C(F)(F)CF)C=C2)OC1.
What is the InChIKey of 2-[4-(1,1,2,2,3,3,4-heptafluorobutoxy)cyclohexa-1,5-dien-1-yl]-5-octyl-1,3-dioxane?
The InChIKey is PTTZOYHBOWIELJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31F7O3/c1-2-3-4-5-6-7-8-16-13-30-19(31-14-16)17-9-11-18(12-10-17)32-22(28,29)21(26,27)20(24,25)15-23/h9-11,16,18-19H,2-8,12-15H2,1H3.
What are the key properties of 2-[4-(1,1,2,2,3,3,4-heptafluorobutoxy)cyclohexa-1,5-dien-1-yl]-5-octyl-1,3-dioxane?
2-[4-(1,1,2,2,3,3,4-heptafluorobutoxy)cyclohexa-1,5-dien-1-yl]-5-octyl-1,3-dioxane has a molecular weight of 476.47 g/mol, XLogP of 6.83, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,1,2,2,3,3,4-heptafluorobutoxy)cyclohexa-1,5-dien-1-yl]-5-octyl-1,3-dioxane is sourced from PubChem (CID 56623609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).