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

C13H22O5 — CID 87301256

IUPAC2,2-diethyl-3-oxobutanoic acid;(Z)-4-hydroxypent-3-en-2-one
SMILESCC(=O)/C=C(/C)O.CCC(CC)(C(C)=O)C(=O)O
InChIInChI=1S/C8H14O3.C5H8O2/c1-4-8(5-2,6(3)9)7(10)11;1-4(6)3-5(2)7/h4-5H2,1-3H3,(H,10,11);3,6H,1-2H3/b;4-3-
InChIKeySAOJPFNXXKHGGI-QGAMPUOQSA-N
MW258.31 g/mol
LogP2.50
Rot. Bonds5

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

2,2-diethyl-3-oxobutanoic acid;(Z)-4-hydroxypent-3-en-2-one (PubChem CID 87301256) has the molecular formula C13H22O5 and a molecular weight of 258.31 g/mol. Its IUPAC name is 2,2-diethyl-3-oxobutanoic acid;(Z)-4-hydroxypent-3-en-2-one.

Molecular Properties

Compound Name2,2-diethyl-3-oxobutanoic acid;(Z)-4-hydroxypent-3-en-2-one
PubChem CID87301256
Molecular FormulaC13H22O5
Molecular Weight258.31 g/mol
Exact Mass258.15
IUPAC Name2,2-diethyl-3-oxobutanoic acid;(Z)-4-hydroxypent-3-en-2-one
SMILESCC(=O)/C=C(/C)O.CCC(CC)(C(C)=O)C(=O)O
InChIInChI=1S/C8H14O3.C5H8O2/c1-4-8(5-2,6(3)9)7(10)11;1-4(6)3-5(2)7/h4-5H2,1-3H3,(H,10,11);3,6H,1-2H3/b;4-3-
InChIKeySAOJPFNXXKHGGI-QGAMPUOQSA-N
XLogP2.50
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.31
LogP ≤ 52.50
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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Related Compounds

1-Acetyl-2,5-dioxocyclopent-3-ene-1-carboxylic acid
CID 54096216
2,2-bis[(E)-but-2-enyl]propanedioic acid
CID 21490489
2,2-Bis(but-2-enyl)propanedioic acid
CID 54152610
2,2-diethyl-3-oxobutanoic acid;(Z)-4-hydroxypent-3-en-2-one;zirconium
CID 87107389
bis(2-ethyl-3-oxobutanoic acid);(Z)-4-hydroxypent-3-en-2-one
CID 87174880
2-[(E)-hex-2-enyl]-2-prop-2-enylpropanedioic acid
CID 87601796
2-[(E)-hept-2-enyl]-2-prop-2-enylpropanedioic acid
CID 87602166
2-[(E)-pent-2-enyl]-2-prop-2-enylpropanedioic acid
CID 87603173
2-ethyl-3-oxobutanoic acid;(Z)-4-hydroxypent-3-en-2-one
CID 88674549
2-Acetyl-2,5-dimethylhex-4-enoic acid
CID 88838035
2-Pent-2-enyl-2-prop-2-enylpropanedioic acid
CID 90951172
2-Hept-2-enyl-2-prop-2-enylpropanedioic acid
CID 91573803

Frequently Asked Questions

What is the IUPAC name of 2,2-diethyl-3-oxobutanoic acid;(Z)-4-hydroxypent-3-en-2-one?
The IUPAC name of 2,2-diethyl-3-oxobutanoic acid;(Z)-4-hydroxypent-3-en-2-one (CID 87301256) is 2,2-diethyl-3-oxobutanoic acid;(Z)-4-hydroxypent-3-en-2-one.
What is the SMILES notation for 2,2-diethyl-3-oxobutanoic acid;(Z)-4-hydroxypent-3-en-2-one?
The canonical SMILES for 2,2-diethyl-3-oxobutanoic acid;(Z)-4-hydroxypent-3-en-2-one is CC(=O)/C=C(/C)O.CCC(CC)(C(C)=O)C(=O)O.
What is the InChIKey of 2,2-diethyl-3-oxobutanoic acid;(Z)-4-hydroxypent-3-en-2-one?
The InChIKey is SAOJPFNXXKHGGI-QGAMPUOQSA-N. The full InChI is InChI=1S/C8H14O3.C5H8O2/c1-4-8(5-2,6(3)9)7(10)11;1-4(6)3-5(2)7/h4-5H2,1-3H3,(H,10,11);3,6H,1-2H3/b;4-3-.
What are the key properties of 2,2-diethyl-3-oxobutanoic acid;(Z)-4-hydroxypent-3-en-2-one?
2,2-diethyl-3-oxobutanoic acid;(Z)-4-hydroxypent-3-en-2-one has a molecular weight of 258.31 g/mol, XLogP of 2.50, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-diethyl-3-oxobutanoic acid;(Z)-4-hydroxypent-3-en-2-one is sourced from PubChem (CID 87301256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).