2-[(E)-2-phenylethenyl]-5,5-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-1,3-dioxane

C28H20F26O2 — CID 11285986

IUPAC2-[(E)-2-phenylethenyl]-5,5-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-1,3-dioxane
SMILESFC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCC1(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)COC(/C=C/c2ccccc2)OC1
InChIInChI=1S/C28H20F26O2/c29-17(30,19(33,34)21(37,38)23(41,42)25(45,46)27(49,50)51)10-8-16(12-55-15(56-13-16)7-6-14-4-2-1-3-5-14)9-11-18(31,32)20(35,36)22(39,40)24(43,44)26(47,48)28(52,53)54/h1-7,15H,8-13H2/b7-6+
InChIKeyKKQIYRZOBDWYCT-VOTSOKGWSA-N
MW882.41 g/mol
LogP12.10
Rot. Bonds16

About 2-[(E)-2-phenylethenyl]-5,5-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-1,3-dioxane

2-[(E)-2-phenylethenyl]-5,5-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-1,3-dioxane (PubChem CID 11285986) has the molecular formula C28H20F26O2 and a molecular weight of 882.41 g/mol. Its IUPAC name is 2-[(E)-2-phenylethenyl]-5,5-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-1,3-dioxane.

Molecular Properties

Compound Name2-[(E)-2-phenylethenyl]-5,5-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-1,3-dioxane
PubChem CID11285986
Molecular FormulaC28H20F26O2
Molecular Weight882.41 g/mol
Exact Mass882.10
IUPAC Name2-[(E)-2-phenylethenyl]-5,5-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-1,3-dioxane
SMILESFC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCC1(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)COC(/C=C/c2ccccc2)OC1
InChIInChI=1S/C28H20F26O2/c29-17(30,19(33,34)21(37,38)23(41,42)25(45,46)27(49,50)51)10-8-16(12-55-15(56-13-16)7-6-14-4-2-1-3-5-14)9-11-18(31,32)20(35,36)22(39,40)24(43,44)26(47,48)28(52,53)54/h1-7,15H,8-13H2/b7-6+
InChIKeyKKQIYRZOBDWYCT-VOTSOKGWSA-N
XLogP12.10
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500882.41
LogP ≤ 512.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[(E)-2-phenylethenyl]-5,5-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-1,3-dioxane with MolForge

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Related Compounds

5,5-dimethyl-2-[(E)-2-phenylethenyl]-1,3-dioxane
CID 6043851
2-(3-phenylmethoxyphenyl)-5,5-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-1,3-dioxane
CID 10197435
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodec-1-enylbenzene
CID 85201521
(2S,4S)-4-(chloromethyl)-2-[(E)-2-phenylethenyl]-1,3-dioxolane
CID 93475636
(3aS,6aR)-1-[(E)-2-[(3aS,6aR)-3-[2-ethoxy-1-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)ethyl]-4,6-dioxo-1,3,3a,6a-tetrahydrofuro[3,4-c]furan-1-yl]ethenyl]-3-[(Z)-2-phenylethenyl]-1,3,3a,6a-tetrahydrofuro[3,4-c]furan-4,6-dione
CID 122593179
1-(4-phenylphenyl)-N-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)methanimine
CID 102094256
phenyl-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)phosphane
CID 10855350
3-[(E)-2-phenylethenyl]oxetane
CID 132578776
4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-1-phenylundecan-1-one
CID 11146059
6,6,7,7,8,8,9,9,10,10,11,11,11-tridecafluoroundecylbenzene
CID 162538587
4-methyl-2-[(E)-2-phenylethenyl]-1,3-dioxolane
CID 6017272
4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononoxybenzene
CID 86232636

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-phenylethenyl]-5,5-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-1,3-dioxane?
The IUPAC name of 2-[(E)-2-phenylethenyl]-5,5-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-1,3-dioxane (CID 11285986) is 2-[(E)-2-phenylethenyl]-5,5-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-1,3-dioxane.
What is the SMILES notation for 2-[(E)-2-phenylethenyl]-5,5-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-1,3-dioxane?
The canonical SMILES for 2-[(E)-2-phenylethenyl]-5,5-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-1,3-dioxane is FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCC1(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)COC(/C=C/c2ccccc2)OC1.
What is the InChIKey of 2-[(E)-2-phenylethenyl]-5,5-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-1,3-dioxane?
The InChIKey is KKQIYRZOBDWYCT-VOTSOKGWSA-N. The full InChI is InChI=1S/C28H20F26O2/c29-17(30,19(33,34)21(37,38)23(41,42)25(45,46)27(49,50)51)10-8-16(12-55-15(56-13-16)7-6-14-4-2-1-3-5-14)9-11-18(31,32)20(35,36)22(39,40)24(43,44)26(47,48)28(52,53)54/h1-7,15H,8-13H2/b7-6+.
What are the key properties of 2-[(E)-2-phenylethenyl]-5,5-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-1,3-dioxane?
2-[(E)-2-phenylethenyl]-5,5-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-1,3-dioxane has a molecular weight of 882.41 g/mol, XLogP of 12.10, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-phenylethenyl]-5,5-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-1,3-dioxane is sourced from PubChem (CID 11285986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).