4-ethyl-3-oxohexanoate;(Z)-4-oxopent-2-en-2-olate

C13H20O5-2 — CID 22074510

IUPAC4-ethyl-3-oxohexanoate;(Z)-4-oxopent-2-en-2-olate
SMILESCC(=O)/C=C(/C)[O-].CCC(CC)C(=O)CC(=O)[O-]
InChIInChI=1S/C8H14O3.C5H8O2/c1-3-6(4-2)7(9)5-8(10)11;1-4(6)3-5(2)7/h6H,3-5H2,1-2H3,(H,10,11);3,6H,1-2H3/p-2/b;4-3-
InChIKeyPTOIZOGUZPOZIY-QGAMPUOQSA-L
MW256.30 g/mol
LogP-0.03
Rot. Bonds6

About 4-ethyl-3-oxohexanoate;(Z)-4-oxopent-2-en-2-olate

4-ethyl-3-oxohexanoate;(Z)-4-oxopent-2-en-2-olate (PubChem CID 22074510) has the molecular formula C13H20O5-2 and a molecular weight of 256.30 g/mol. Its IUPAC name is 4-ethyl-3-oxohexanoate;(Z)-4-oxopent-2-en-2-olate.

Molecular Properties

Compound Name4-ethyl-3-oxohexanoate;(Z)-4-oxopent-2-en-2-olate
PubChem CID22074510
Molecular FormulaC13H20O5-2
Molecular Weight256.30 g/mol
Exact Mass256.13
IUPAC Name4-ethyl-3-oxohexanoate;(Z)-4-oxopent-2-en-2-olate
SMILESCC(=O)/C=C(/C)[O-].CCC(CC)C(=O)CC(=O)[O-]
InChIInChI=1S/C8H14O3.C5H8O2/c1-3-6(4-2)7(9)5-8(10)11;1-4(6)3-5(2)7/h6H,3-5H2,1-2H3,(H,10,11);3,6H,1-2H3/p-2/b;4-3-
InChIKeyPTOIZOGUZPOZIY-QGAMPUOQSA-L
XLogP-0.03
TPSA97.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 5-0.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

bis(4-ethyl-3-oxohexanoate);titanium(2+);dihydrate
CID 174056895
(Z)-4-oxopent-2-en-2-olate;propanedioate
CID 19760714
bis(4-ethyl-3-oxohexanoate);bis(2-methylpropan-1-ol);titanium(2+)
CID 175750840
bis((Z)-4-oxopent-2-en-2-olate);vanadium(2+);dihydrochloride
CID 170844350
tris((Z)-4-oxopent-2-en-2-olate);platinum
CID 173155948
indium(3+);tris(4-oxopent-2-en-2-olate)
CID 26667
gallium (Z)-4-oxopent-2-en-2-olate
CID 154828612
aluminum tris((E)-4-oxopent-2-en-2-olate)
CID 24884163
bis((Z)-4-oxopent-2-en-2-olate);palladium(2+)
CID 5486778
bis((Z)-4-oxopent-2-en-2-olate);platinum(2+)
CID 5483736
tris((Z)-4-oxopent-2-en-2-olate);ytterbium(3+)
CID 14455610
osmium(2+);bis((Z)-4-oxopent-2-en-2-olate)
CID 22026952

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-3-oxohexanoate;(Z)-4-oxopent-2-en-2-olate?
The IUPAC name of 4-ethyl-3-oxohexanoate;(Z)-4-oxopent-2-en-2-olate (CID 22074510) is 4-ethyl-3-oxohexanoate;(Z)-4-oxopent-2-en-2-olate.
What is the SMILES notation for 4-ethyl-3-oxohexanoate;(Z)-4-oxopent-2-en-2-olate?
The canonical SMILES for 4-ethyl-3-oxohexanoate;(Z)-4-oxopent-2-en-2-olate is CC(=O)/C=C(/C)[O-].CCC(CC)C(=O)CC(=O)[O-].
What is the InChIKey of 4-ethyl-3-oxohexanoate;(Z)-4-oxopent-2-en-2-olate?
The InChIKey is PTOIZOGUZPOZIY-QGAMPUOQSA-L. The full InChI is InChI=1S/C8H14O3.C5H8O2/c1-3-6(4-2)7(9)5-8(10)11;1-4(6)3-5(2)7/h6H,3-5H2,1-2H3,(H,10,11);3,6H,1-2H3/p-2/b;4-3-.
What are the key properties of 4-ethyl-3-oxohexanoate;(Z)-4-oxopent-2-en-2-olate?
4-ethyl-3-oxohexanoate;(Z)-4-oxopent-2-en-2-olate has a molecular weight of 256.30 g/mol, XLogP of -0.03, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-3-oxohexanoate;(Z)-4-oxopent-2-en-2-olate is sourced from PubChem (CID 22074510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).