3-butoxy-1,1,1,4,4,5,5,5-octafluoro-2-(trifluoromethyl)pent-2-ene

C10H9F11O — CID 19761976

IUPAC3-butoxy-1,1,1,4,4,5,5,5-octafluoro-2-(trifluoromethyl)pent-2-ene
SMILESCCCCOC(=C(C(F)(F)F)C(F)(F)F)C(F)(F)C(F)(F)F
InChIInChI=1S/C10H9F11O/c1-2-3-4-22-6(7(11,12)10(19,20)21)5(8(13,14)15)9(16,17)18/h2-4H2,1H3
InChIKeyRENVPNURTYFALX-UHFFFAOYSA-N
MW354.16 g/mol
LogP5.38
Rot. Bonds5

About 3-butoxy-1,1,1,4,4,5,5,5-octafluoro-2-(trifluoromethyl)pent-2-ene

3-butoxy-1,1,1,4,4,5,5,5-octafluoro-2-(trifluoromethyl)pent-2-ene (PubChem CID 19761976) has the molecular formula C10H9F11O and a molecular weight of 354.16 g/mol. Its IUPAC name is 3-butoxy-1,1,1,4,4,5,5,5-octafluoro-2-(trifluoromethyl)pent-2-ene.

Molecular Properties

Compound Name3-butoxy-1,1,1,4,4,5,5,5-octafluoro-2-(trifluoromethyl)pent-2-ene
PubChem CID19761976
Molecular FormulaC10H9F11O
Molecular Weight354.16 g/mol
Exact Mass354.05
IUPAC Name3-butoxy-1,1,1,4,4,5,5,5-octafluoro-2-(trifluoromethyl)pent-2-ene
SMILESCCCCOC(=C(C(F)(F)F)C(F)(F)F)C(F)(F)C(F)(F)F
InChIInChI=1S/C10H9F11O/c1-2-3-4-22-6(7(11,12)10(19,20)21)5(8(13,14)15)9(16,17)18/h2-4H2,1H3
InChIKeyRENVPNURTYFALX-UHFFFAOYSA-N
XLogP5.38
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.16
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-butoxy-1,1,1,4,4,5,5,5-octafluoro-2-(trifluoromethyl)pent-2-ene?
The IUPAC name of 3-butoxy-1,1,1,4,4,5,5,5-octafluoro-2-(trifluoromethyl)pent-2-ene (CID 19761976) is 3-butoxy-1,1,1,4,4,5,5,5-octafluoro-2-(trifluoromethyl)pent-2-ene.
What is the SMILES notation for 3-butoxy-1,1,1,4,4,5,5,5-octafluoro-2-(trifluoromethyl)pent-2-ene?
The canonical SMILES for 3-butoxy-1,1,1,4,4,5,5,5-octafluoro-2-(trifluoromethyl)pent-2-ene is CCCCOC(=C(C(F)(F)F)C(F)(F)F)C(F)(F)C(F)(F)F.
What is the InChIKey of 3-butoxy-1,1,1,4,4,5,5,5-octafluoro-2-(trifluoromethyl)pent-2-ene?
The InChIKey is RENVPNURTYFALX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F11O/c1-2-3-4-22-6(7(11,12)10(19,20)21)5(8(13,14)15)9(16,17)18/h2-4H2,1H3.
What are the key properties of 3-butoxy-1,1,1,4,4,5,5,5-octafluoro-2-(trifluoromethyl)pent-2-ene?
3-butoxy-1,1,1,4,4,5,5,5-octafluoro-2-(trifluoromethyl)pent-2-ene has a molecular weight of 354.16 g/mol, XLogP of 5.38, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butoxy-1,1,1,4,4,5,5,5-octafluoro-2-(trifluoromethyl)pent-2-ene is sourced from PubChem (CID 19761976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).