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

C9H11F5O2 — CID 87478301

IUPAC(E)-1-butoxy-4,4,5,5,5-pentafluoropent-1-en-3-one
SMILESCCCCO/C=C/C(=O)C(F)(F)C(F)(F)F
InChIInChI=1S/C9H11F5O2/c1-2-3-5-16-6-4-7(15)8(10,11)9(12,13)14/h4,6H,2-3,5H2,1H3/b6-4+
InChIKeyNXNFRCODJCMXGB-GQCTYLIASA-N
MW246.17 g/mol
LogP3.08
Rot. Bonds6

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

(E)-1-butoxy-4,4,5,5,5-pentafluoropent-1-en-3-one (PubChem CID 87478301) has the molecular formula C9H11F5O2 and a molecular weight of 246.17 g/mol. Its IUPAC name is (E)-1-butoxy-4,4,5,5,5-pentafluoropent-1-en-3-one.

Molecular Properties

Compound Name(E)-1-butoxy-4,4,5,5,5-pentafluoropent-1-en-3-one
PubChem CID87478301
Molecular FormulaC9H11F5O2
Molecular Weight246.17 g/mol
Exact Mass246.07
IUPAC Name(E)-1-butoxy-4,4,5,5,5-pentafluoropent-1-en-3-one
SMILESCCCCO/C=C/C(=O)C(F)(F)C(F)(F)F
InChIInChI=1S/C9H11F5O2/c1-2-3-5-16-6-4-7(15)8(10,11)9(12,13)14/h4,6H,2-3,5H2,1H3/b6-4+
InChIKeyNXNFRCODJCMXGB-GQCTYLIASA-N
XLogP3.08
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.17
LogP ≤ 53.08
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-4,4,5,5,5-pentafluoropent-1-en-3-one?
The IUPAC name of (E)-1-butoxy-4,4,5,5,5-pentafluoropent-1-en-3-one (CID 87478301) is (E)-1-butoxy-4,4,5,5,5-pentafluoropent-1-en-3-one.
What is the SMILES notation for (E)-1-butoxy-4,4,5,5,5-pentafluoropent-1-en-3-one?
The canonical SMILES for (E)-1-butoxy-4,4,5,5,5-pentafluoropent-1-en-3-one is CCCCO/C=C/C(=O)C(F)(F)C(F)(F)F.
What is the InChIKey of (E)-1-butoxy-4,4,5,5,5-pentafluoropent-1-en-3-one?
The InChIKey is NXNFRCODJCMXGB-GQCTYLIASA-N. The full InChI is InChI=1S/C9H11F5O2/c1-2-3-5-16-6-4-7(15)8(10,11)9(12,13)14/h4,6H,2-3,5H2,1H3/b6-4+.
What are the key properties of (E)-1-butoxy-4,4,5,5,5-pentafluoropent-1-en-3-one?
(E)-1-butoxy-4,4,5,5,5-pentafluoropent-1-en-3-one has a molecular weight of 246.17 g/mol, XLogP of 3.08, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-butoxy-4,4,5,5,5-pentafluoropent-1-en-3-one is sourced from PubChem (CID 87478301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).