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

C11H9F13O — CID 19761956

IUPAC3-butoxy-1,1,1,4,5,5,5-heptafluoro-2,4-bis(trifluoromethyl)pent-2-ene
SMILESCCCCOC(=C(C(F)(F)F)C(F)(F)F)C(F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C11H9F13O/c1-2-3-4-25-6(5(8(13,14)15)9(16,17)18)7(12,10(19,20)21)11(22,23)24/h2-4H2,1H3
InChIKeyHCDZIXDPBRHFCZ-UHFFFAOYSA-N
MW404.17 g/mol
LogP6.01
Rot. Bonds5

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

3-butoxy-1,1,1,4,5,5,5-heptafluoro-2,4-bis(trifluoromethyl)pent-2-ene (PubChem CID 19761956) has the molecular formula C11H9F13O and a molecular weight of 404.17 g/mol. Its IUPAC name is 3-butoxy-1,1,1,4,5,5,5-heptafluoro-2,4-bis(trifluoromethyl)pent-2-ene.

Molecular Properties

Compound Name3-butoxy-1,1,1,4,5,5,5-heptafluoro-2,4-bis(trifluoromethyl)pent-2-ene
PubChem CID19761956
Molecular FormulaC11H9F13O
Molecular Weight404.17 g/mol
Exact Mass404.04
IUPAC Name3-butoxy-1,1,1,4,5,5,5-heptafluoro-2,4-bis(trifluoromethyl)pent-2-ene
SMILESCCCCOC(=C(C(F)(F)F)C(F)(F)F)C(F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C11H9F13O/c1-2-3-4-25-6(5(8(13,14)15)9(16,17)18)7(12,10(19,20)21)11(22,23)24/h2-4H2,1H3
InChIKeyHCDZIXDPBRHFCZ-UHFFFAOYSA-N
XLogP6.01
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.17
LogP ≤ 56.01
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'}

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Frequently Asked Questions

What is the IUPAC name of 3-butoxy-1,1,1,4,5,5,5-heptafluoro-2,4-bis(trifluoromethyl)pent-2-ene?
The IUPAC name of 3-butoxy-1,1,1,4,5,5,5-heptafluoro-2,4-bis(trifluoromethyl)pent-2-ene (CID 19761956) is 3-butoxy-1,1,1,4,5,5,5-heptafluoro-2,4-bis(trifluoromethyl)pent-2-ene.
What is the SMILES notation for 3-butoxy-1,1,1,4,5,5,5-heptafluoro-2,4-bis(trifluoromethyl)pent-2-ene?
The canonical SMILES for 3-butoxy-1,1,1,4,5,5,5-heptafluoro-2,4-bis(trifluoromethyl)pent-2-ene is CCCCOC(=C(C(F)(F)F)C(F)(F)F)C(F)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 3-butoxy-1,1,1,4,5,5,5-heptafluoro-2,4-bis(trifluoromethyl)pent-2-ene?
The InChIKey is HCDZIXDPBRHFCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F13O/c1-2-3-4-25-6(5(8(13,14)15)9(16,17)18)7(12,10(19,20)21)11(22,23)24/h2-4H2,1H3.
What are the key properties of 3-butoxy-1,1,1,4,5,5,5-heptafluoro-2,4-bis(trifluoromethyl)pent-2-ene?
3-butoxy-1,1,1,4,5,5,5-heptafluoro-2,4-bis(trifluoromethyl)pent-2-ene has a molecular weight of 404.17 g/mol, XLogP of 6.01, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butoxy-1,1,1,4,5,5,5-heptafluoro-2,4-bis(trifluoromethyl)pent-2-ene is sourced from PubChem (CID 19761956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).