(E)-4-ethoxy-3-fluorobut-3-en-2-one;4-ethoxypent-4-en-2-one

C13H21FO4 — CID 165049361

IUPAC(E)-4-ethoxy-3-fluorobut-3-en-2-one;4-ethoxypent-4-en-2-one
SMILESC=C(CC(C)=O)OCC.CCO/C=C(/F)C(C)=O
InChIInChI=1S/C7H12O2.C6H9FO2/c1-4-9-7(3)5-6(2)8;1-3-9-4-6(7)5(2)8/h3-5H2,1-2H3;4H,3H2,1-2H3/b;6-4+
InChIKeyPKNSPHGNDFANRW-DVXCEAISSA-N
MW260.30 g/mol
LogP2.94
Rot. Bonds7

About (E)-4-ethoxy-3-fluorobut-3-en-2-one;4-ethoxypent-4-en-2-one

(E)-4-ethoxy-3-fluorobut-3-en-2-one;4-ethoxypent-4-en-2-one (PubChem CID 165049361) has the molecular formula C13H21FO4 and a molecular weight of 260.30 g/mol. Its IUPAC name is (E)-4-ethoxy-3-fluorobut-3-en-2-one;4-ethoxypent-4-en-2-one.

Molecular Properties

Compound Name(E)-4-ethoxy-3-fluorobut-3-en-2-one;4-ethoxypent-4-en-2-one
PubChem CID165049361
Molecular FormulaC13H21FO4
Molecular Weight260.30 g/mol
Exact Mass260.14
IUPAC Name(E)-4-ethoxy-3-fluorobut-3-en-2-one;4-ethoxypent-4-en-2-one
SMILESC=C(CC(C)=O)OCC.CCO/C=C(/F)C(C)=O
InChIInChI=1S/C7H12O2.C6H9FO2/c1-4-9-7(3)5-6(2)8;1-3-9-4-6(7)5(2)8/h3-5H2,1-2H3;4H,3H2,1-2H3/b;6-4+
InChIKeyPKNSPHGNDFANRW-DVXCEAISSA-N
XLogP2.94
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.30
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4,5-Dibutoxypent-4-en-2-one
CID 139599900
(E)-1,5-diethoxy(2,4-13C2)pent-1-en-3-one
CID 25214409
(E)-1,5-diethoxy(1,5-13C2)pent-1-en-3-one
CID 25214411

Frequently Asked Questions

What is the IUPAC name of (E)-4-ethoxy-3-fluorobut-3-en-2-one;4-ethoxypent-4-en-2-one?
The IUPAC name of (E)-4-ethoxy-3-fluorobut-3-en-2-one;4-ethoxypent-4-en-2-one (CID 165049361) is (E)-4-ethoxy-3-fluorobut-3-en-2-one;4-ethoxypent-4-en-2-one.
What is the SMILES notation for (E)-4-ethoxy-3-fluorobut-3-en-2-one;4-ethoxypent-4-en-2-one?
The canonical SMILES for (E)-4-ethoxy-3-fluorobut-3-en-2-one;4-ethoxypent-4-en-2-one is C=C(CC(C)=O)OCC.CCO/C=C(/F)C(C)=O.
What is the InChIKey of (E)-4-ethoxy-3-fluorobut-3-en-2-one;4-ethoxypent-4-en-2-one?
The InChIKey is PKNSPHGNDFANRW-DVXCEAISSA-N. The full InChI is InChI=1S/C7H12O2.C6H9FO2/c1-4-9-7(3)5-6(2)8;1-3-9-4-6(7)5(2)8/h3-5H2,1-2H3;4H,3H2,1-2H3/b;6-4+.
What are the key properties of (E)-4-ethoxy-3-fluorobut-3-en-2-one;4-ethoxypent-4-en-2-one?
(E)-4-ethoxy-3-fluorobut-3-en-2-one;4-ethoxypent-4-en-2-one has a molecular weight of 260.30 g/mol, XLogP of 2.94, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-ethoxy-3-fluorobut-3-en-2-one;4-ethoxypent-4-en-2-one is sourced from PubChem (CID 165049361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).