(E)-4-butoxy-1,1,1-trifluorobut-3-en-2-one;1-ethenoxybutane

C14H23F3O3 — CID 153332321

IUPAC(E)-4-butoxy-1,1,1-trifluorobut-3-en-2-one;1-ethenoxybutane
SMILESC=COCCCC.CCCCO/C=C/C(=O)C(F)(F)F
InChIInChI=1S/C8H11F3O2.C6H12O/c1-2-3-5-13-6-4-7(12)8(9,10)11;1-3-5-6-7-4-2/h4,6H,2-3,5H2,1H3;4H,2-3,5-6H2,1H3/b6-4+;
InChIKeyLGXRKVCMDWUILA-CVDVRWGVSA-N
MW296.33 g/mol
LogP4.39
Rot. Bonds9

About (E)-4-butoxy-1,1,1-trifluorobut-3-en-2-one;1-ethenoxybutane

(E)-4-butoxy-1,1,1-trifluorobut-3-en-2-one;1-ethenoxybutane (PubChem CID 153332321) has the molecular formula C14H23F3O3 and a molecular weight of 296.33 g/mol. Its IUPAC name is (E)-4-butoxy-1,1,1-trifluorobut-3-en-2-one;1-ethenoxybutane.

Molecular Properties

Compound Name(E)-4-butoxy-1,1,1-trifluorobut-3-en-2-one;1-ethenoxybutane
PubChem CID153332321
Molecular FormulaC14H23F3O3
Molecular Weight296.33 g/mol
Exact Mass296.16
IUPAC Name(E)-4-butoxy-1,1,1-trifluorobut-3-en-2-one;1-ethenoxybutane
SMILESC=COCCCC.CCCCO/C=C/C(=O)C(F)(F)F
InChIInChI=1S/C8H11F3O2.C6H12O/c1-2-3-5-13-6-4-7(12)8(9,10)11;1-3-5-6-7-4-2/h4,6H,2-3,5H2,1H3;4H,2-3,5-6H2,1H3/b6-4+;
InChIKeyLGXRKVCMDWUILA-CVDVRWGVSA-N
XLogP4.39
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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'}

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Frequently Asked Questions

What is the IUPAC name of (E)-4-butoxy-1,1,1-trifluorobut-3-en-2-one;1-ethenoxybutane?
The IUPAC name of (E)-4-butoxy-1,1,1-trifluorobut-3-en-2-one;1-ethenoxybutane (CID 153332321) is (E)-4-butoxy-1,1,1-trifluorobut-3-en-2-one;1-ethenoxybutane.
What is the SMILES notation for (E)-4-butoxy-1,1,1-trifluorobut-3-en-2-one;1-ethenoxybutane?
The canonical SMILES for (E)-4-butoxy-1,1,1-trifluorobut-3-en-2-one;1-ethenoxybutane is C=COCCCC.CCCCO/C=C/C(=O)C(F)(F)F.
What is the InChIKey of (E)-4-butoxy-1,1,1-trifluorobut-3-en-2-one;1-ethenoxybutane?
The InChIKey is LGXRKVCMDWUILA-CVDVRWGVSA-N. The full InChI is InChI=1S/C8H11F3O2.C6H12O/c1-2-3-5-13-6-4-7(12)8(9,10)11;1-3-5-6-7-4-2/h4,6H,2-3,5H2,1H3;4H,2-3,5-6H2,1H3/b6-4+;.
What are the key properties of (E)-4-butoxy-1,1,1-trifluorobut-3-en-2-one;1-ethenoxybutane?
(E)-4-butoxy-1,1,1-trifluorobut-3-en-2-one;1-ethenoxybutane has a molecular weight of 296.33 g/mol, XLogP of 4.39, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-butoxy-1,1,1-trifluorobut-3-en-2-one;1-ethenoxybutane is sourced from PubChem (CID 153332321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).