2-but-3-enyl-5-(1,8,9,9,10,10-hexafluoro-7-propylphenanthren-2-yl)oxane

C26H26F6O — CID 88552480

IUPAC2-but-3-enyl-5-(1,8,9,9,10,10-hexafluoro-7-propylphenanthren-2-yl)oxane
SMILESC=CCCC1CCC(c2ccc3c(c2F)C(F)(F)C(F)(F)c2c-3ccc(CCC)c2F)CO1
InChIInChI=1S/C26H26F6O/c1-3-5-7-17-10-8-16(14-33-17)18-12-13-20-19-11-9-15(6-4-2)23(27)21(19)25(29,30)26(31,32)22(20)24(18)28/h3,9,11-13,16-17H,1,4-8,10,14H2,2H3
InChIKeyYETKXEHZLXAVSD-UHFFFAOYSA-N
MW468.48 g/mol
LogP8.01
Rot. Bonds6

About 2-but-3-enyl-5-(1,8,9,9,10,10-hexafluoro-7-propylphenanthren-2-yl)oxane

2-but-3-enyl-5-(1,8,9,9,10,10-hexafluoro-7-propylphenanthren-2-yl)oxane (PubChem CID 88552480) has the molecular formula C26H26F6O and a molecular weight of 468.48 g/mol. Its IUPAC name is 2-but-3-enyl-5-(1,8,9,9,10,10-hexafluoro-7-propylphenanthren-2-yl)oxane.

Molecular Properties

Compound Name2-but-3-enyl-5-(1,8,9,9,10,10-hexafluoro-7-propylphenanthren-2-yl)oxane
PubChem CID88552480
Molecular FormulaC26H26F6O
Molecular Weight468.48 g/mol
Exact Mass468.19
IUPAC Name2-but-3-enyl-5-(1,8,9,9,10,10-hexafluoro-7-propylphenanthren-2-yl)oxane
SMILESC=CCCC1CCC(c2ccc3c(c2F)C(F)(F)C(F)(F)c2c-3ccc(CCC)c2F)CO1
InChIInChI=1S/C26H26F6O/c1-3-5-7-17-10-8-16(14-33-17)18-12-13-20-19-11-9-15(6-4-2)23(27)21(19)25(29,30)26(31,32)22(20)24(18)28/h3,9,11-13,16-17H,1,4-8,10,14H2,2H3
InChIKeyYETKXEHZLXAVSD-UHFFFAOYSA-N
XLogP8.01
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.48
LogP ≤ 58.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 2-but-3-enyl-5-(1,8,9,9,10,10-hexafluoro-7-propylphenanthren-2-yl)oxane?
The IUPAC name of 2-but-3-enyl-5-(1,8,9,9,10,10-hexafluoro-7-propylphenanthren-2-yl)oxane (CID 88552480) is 2-but-3-enyl-5-(1,8,9,9,10,10-hexafluoro-7-propylphenanthren-2-yl)oxane.
What is the SMILES notation for 2-but-3-enyl-5-(1,8,9,9,10,10-hexafluoro-7-propylphenanthren-2-yl)oxane?
The canonical SMILES for 2-but-3-enyl-5-(1,8,9,9,10,10-hexafluoro-7-propylphenanthren-2-yl)oxane is C=CCCC1CCC(c2ccc3c(c2F)C(F)(F)C(F)(F)c2c-3ccc(CCC)c2F)CO1.
What is the InChIKey of 2-but-3-enyl-5-(1,8,9,9,10,10-hexafluoro-7-propylphenanthren-2-yl)oxane?
The InChIKey is YETKXEHZLXAVSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F6O/c1-3-5-7-17-10-8-16(14-33-17)18-12-13-20-19-11-9-15(6-4-2)23(27)21(19)25(29,30)26(31,32)22(20)24(18)28/h3,9,11-13,16-17H,1,4-8,10,14H2,2H3.
What are the key properties of 2-but-3-enyl-5-(1,8,9,9,10,10-hexafluoro-7-propylphenanthren-2-yl)oxane?
2-but-3-enyl-5-(1,8,9,9,10,10-hexafluoro-7-propylphenanthren-2-yl)oxane has a molecular weight of 468.48 g/mol, XLogP of 8.01, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-but-3-enyl-5-(1,8,9,9,10,10-hexafluoro-7-propylphenanthren-2-yl)oxane is sourced from PubChem (CID 88552480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).