2-ethyl-3-oxobutanoic acid;(Z)-4-hydroxypent-3-en-2-one

C11H18O5 — CID 88674549

IUPAC2-ethyl-3-oxobutanoic acid;(Z)-4-hydroxypent-3-en-2-one
SMILESCC(=O)/C=C(/C)O.CCC(C(C)=O)C(=O)O
InChIInChI=1S/C6H10O3.C5H8O2/c1-3-5(4(2)7)6(8)9;1-4(6)3-5(2)7/h5H,3H2,1-2H3,(H,8,9);3,6H,1-2H3/b;4-3-
InChIKeyNOSZXDZSKOWACQ-QGAMPUOQSA-N
MW230.26 g/mol
LogP1.72
Rot. Bonds4

About 2-ethyl-3-oxobutanoic acid;(Z)-4-hydroxypent-3-en-2-one

2-ethyl-3-oxobutanoic acid;(Z)-4-hydroxypent-3-en-2-one (PubChem CID 88674549) has the molecular formula C11H18O5 and a molecular weight of 230.26 g/mol. Its IUPAC name is 2-ethyl-3-oxobutanoic acid;(Z)-4-hydroxypent-3-en-2-one.

Molecular Properties

Compound Name2-ethyl-3-oxobutanoic acid;(Z)-4-hydroxypent-3-en-2-one
PubChem CID88674549
Molecular FormulaC11H18O5
Molecular Weight230.26 g/mol
Exact Mass230.12
IUPAC Name2-ethyl-3-oxobutanoic acid;(Z)-4-hydroxypent-3-en-2-one
SMILESCC(=O)/C=C(/C)O.CCC(C(C)=O)C(=O)O
InChIInChI=1S/C6H10O3.C5H8O2/c1-3-5(4(2)7)6(8)9;1-4(6)3-5(2)7/h5H,3H2,1-2H3,(H,8,9);3,6H,1-2H3/b;4-3-
InChIKeyNOSZXDZSKOWACQ-QGAMPUOQSA-N
XLogP1.72
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.26
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-3-oxobutanoic acid;(Z)-4-hydroxypent-3-en-2-one?
The IUPAC name of 2-ethyl-3-oxobutanoic acid;(Z)-4-hydroxypent-3-en-2-one (CID 88674549) is 2-ethyl-3-oxobutanoic acid;(Z)-4-hydroxypent-3-en-2-one.
What is the SMILES notation for 2-ethyl-3-oxobutanoic acid;(Z)-4-hydroxypent-3-en-2-one?
The canonical SMILES for 2-ethyl-3-oxobutanoic acid;(Z)-4-hydroxypent-3-en-2-one is CC(=O)/C=C(/C)O.CCC(C(C)=O)C(=O)O.
What is the InChIKey of 2-ethyl-3-oxobutanoic acid;(Z)-4-hydroxypent-3-en-2-one?
The InChIKey is NOSZXDZSKOWACQ-QGAMPUOQSA-N. The full InChI is InChI=1S/C6H10O3.C5H8O2/c1-3-5(4(2)7)6(8)9;1-4(6)3-5(2)7/h5H,3H2,1-2H3,(H,8,9);3,6H,1-2H3/b;4-3-.
What are the key properties of 2-ethyl-3-oxobutanoic acid;(Z)-4-hydroxypent-3-en-2-one?
2-ethyl-3-oxobutanoic acid;(Z)-4-hydroxypent-3-en-2-one has a molecular weight of 230.26 g/mol, XLogP of 1.72, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-3-oxobutanoic acid;(Z)-4-hydroxypent-3-en-2-one is sourced from PubChem (CID 88674549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).