5-but-3-enyl-2-[2-(1,8,9,9,10,10-hexafluoro-7-propylphenanthren-2-yl)ethyl]-1,3-dioxane

C27H28F6O2 — CID 88552510

IUPAC5-but-3-enyl-2-[2-(1,8,9,9,10,10-hexafluoro-7-propylphenanthren-2-yl)ethyl]-1,3-dioxane
SMILESC=CCCC1COC(CCc2ccc3c(c2F)C(F)(F)C(F)(F)c2c-3ccc(CCC)c2F)OC1
InChIInChI=1S/C27H28F6O2/c1-3-5-7-16-14-34-21(35-15-16)13-10-18-9-12-20-19-11-8-17(6-4-2)24(28)22(19)26(30,31)27(32,33)23(20)25(18)29/h3,8-9,11-12,16,21H,1,4-7,10,13-15H2,2H3
InChIKeyGQPCBIWKCOQXQS-UHFFFAOYSA-N
MW498.51 g/mol
LogP7.67
Rot. Bonds8

About 5-but-3-enyl-2-[2-(1,8,9,9,10,10-hexafluoro-7-propylphenanthren-2-yl)ethyl]-1,3-dioxane

5-but-3-enyl-2-[2-(1,8,9,9,10,10-hexafluoro-7-propylphenanthren-2-yl)ethyl]-1,3-dioxane (PubChem CID 88552510) has the molecular formula C27H28F6O2 and a molecular weight of 498.51 g/mol. Its IUPAC name is 5-but-3-enyl-2-[2-(1,8,9,9,10,10-hexafluoro-7-propylphenanthren-2-yl)ethyl]-1,3-dioxane.

Molecular Properties

Compound Name5-but-3-enyl-2-[2-(1,8,9,9,10,10-hexafluoro-7-propylphenanthren-2-yl)ethyl]-1,3-dioxane
PubChem CID88552510
Molecular FormulaC27H28F6O2
Molecular Weight498.51 g/mol
Exact Mass498.20
IUPAC Name5-but-3-enyl-2-[2-(1,8,9,9,10,10-hexafluoro-7-propylphenanthren-2-yl)ethyl]-1,3-dioxane
SMILESC=CCCC1COC(CCc2ccc3c(c2F)C(F)(F)C(F)(F)c2c-3ccc(CCC)c2F)OC1
InChIInChI=1S/C27H28F6O2/c1-3-5-7-16-14-34-21(35-15-16)13-10-18-9-12-20-19-11-8-17(6-4-2)24(28)22(19)26(30,31)27(32,33)23(20)25(18)29/h3,8-9,11-12,16,21H,1,4-7,10,13-15H2,2H3
InChIKeyGQPCBIWKCOQXQS-UHFFFAOYSA-N
XLogP7.67
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.51
LogP ≤ 57.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-but-3-enyl-2-[2-(1,8,9,9,10,10-hexafluoro-7-propylphenanthren-2-yl)ethyl]-1,3-dioxane?
The IUPAC name of 5-but-3-enyl-2-[2-(1,8,9,9,10,10-hexafluoro-7-propylphenanthren-2-yl)ethyl]-1,3-dioxane (CID 88552510) is 5-but-3-enyl-2-[2-(1,8,9,9,10,10-hexafluoro-7-propylphenanthren-2-yl)ethyl]-1,3-dioxane.
What is the SMILES notation for 5-but-3-enyl-2-[2-(1,8,9,9,10,10-hexafluoro-7-propylphenanthren-2-yl)ethyl]-1,3-dioxane?
The canonical SMILES for 5-but-3-enyl-2-[2-(1,8,9,9,10,10-hexafluoro-7-propylphenanthren-2-yl)ethyl]-1,3-dioxane is C=CCCC1COC(CCc2ccc3c(c2F)C(F)(F)C(F)(F)c2c-3ccc(CCC)c2F)OC1.
What is the InChIKey of 5-but-3-enyl-2-[2-(1,8,9,9,10,10-hexafluoro-7-propylphenanthren-2-yl)ethyl]-1,3-dioxane?
The InChIKey is GQPCBIWKCOQXQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F6O2/c1-3-5-7-16-14-34-21(35-15-16)13-10-18-9-12-20-19-11-8-17(6-4-2)24(28)22(19)26(30,31)27(32,33)23(20)25(18)29/h3,8-9,11-12,16,21H,1,4-7,10,13-15H2,2H3.
What are the key properties of 5-but-3-enyl-2-[2-(1,8,9,9,10,10-hexafluoro-7-propylphenanthren-2-yl)ethyl]-1,3-dioxane?
5-but-3-enyl-2-[2-(1,8,9,9,10,10-hexafluoro-7-propylphenanthren-2-yl)ethyl]-1,3-dioxane has a molecular weight of 498.51 g/mol, XLogP of 7.67, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-but-3-enyl-2-[2-(1,8,9,9,10,10-hexafluoro-7-propylphenanthren-2-yl)ethyl]-1,3-dioxane is sourced from PubChem (CID 88552510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).