(E)-1-butoxy-4,4,5,5-tetrafluoropent-1-en-3-one

C9H12F4O2 — CID 87477362

IUPAC(E)-1-butoxy-4,4,5,5-tetrafluoropent-1-en-3-one
SMILESCCCCO/C=C/C(=O)C(F)(F)C(F)F
InChIInChI=1S/C9H12F4O2/c1-2-3-5-15-6-4-7(14)9(12,13)8(10)11/h4,6,8H,2-3,5H2,1H3/b6-4+
InChIKeyQPOPYNMYKMVRLY-GQCTYLIASA-N
MW228.18 g/mol
LogP2.79
Rot. Bonds7

About (E)-1-butoxy-4,4,5,5-tetrafluoropent-1-en-3-one

(E)-1-butoxy-4,4,5,5-tetrafluoropent-1-en-3-one (PubChem CID 87477362) has the molecular formula C9H12F4O2 and a molecular weight of 228.18 g/mol. Its IUPAC name is (E)-1-butoxy-4,4,5,5-tetrafluoropent-1-en-3-one.

Molecular Properties

Compound Name(E)-1-butoxy-4,4,5,5-tetrafluoropent-1-en-3-one
PubChem CID87477362
Molecular FormulaC9H12F4O2
Molecular Weight228.18 g/mol
Exact Mass228.08
IUPAC Name(E)-1-butoxy-4,4,5,5-tetrafluoropent-1-en-3-one
SMILESCCCCO/C=C/C(=O)C(F)(F)C(F)F
InChIInChI=1S/C9H12F4O2/c1-2-3-5-15-6-4-7(14)9(12,13)8(10)11/h4,6,8H,2-3,5H2,1H3/b6-4+
InChIKeyQPOPYNMYKMVRLY-GQCTYLIASA-N
XLogP2.79
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.18
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-1-butoxy-4,4,5,5-tetrafluoropent-1-en-3-one?
The IUPAC name of (E)-1-butoxy-4,4,5,5-tetrafluoropent-1-en-3-one (CID 87477362) is (E)-1-butoxy-4,4,5,5-tetrafluoropent-1-en-3-one.
What is the SMILES notation for (E)-1-butoxy-4,4,5,5-tetrafluoropent-1-en-3-one?
The canonical SMILES for (E)-1-butoxy-4,4,5,5-tetrafluoropent-1-en-3-one is CCCCO/C=C/C(=O)C(F)(F)C(F)F.
What is the InChIKey of (E)-1-butoxy-4,4,5,5-tetrafluoropent-1-en-3-one?
The InChIKey is QPOPYNMYKMVRLY-GQCTYLIASA-N. The full InChI is InChI=1S/C9H12F4O2/c1-2-3-5-15-6-4-7(14)9(12,13)8(10)11/h4,6,8H,2-3,5H2,1H3/b6-4+.
What are the key properties of (E)-1-butoxy-4,4,5,5-tetrafluoropent-1-en-3-one?
(E)-1-butoxy-4,4,5,5-tetrafluoropent-1-en-3-one has a molecular weight of 228.18 g/mol, XLogP of 2.79, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-butoxy-4,4,5,5-tetrafluoropent-1-en-3-one is sourced from PubChem (CID 87477362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).