2-acetyl-4,4-dibutoxy-3-oxobutanoic acid

C14H24O6 — CID 150375391

IUPAC2-acetyl-4,4-dibutoxy-3-oxobutanoic acid
SMILESCCCCOC(OCCCC)C(=O)C(C(C)=O)C(=O)O
InChIInChI=1S/C14H24O6/c1-4-6-8-19-14(20-9-7-5-2)12(16)11(10(3)15)13(17)18/h11,14H,4-9H2,1-3H3,(H,17,18)
InChIKeyGYOWZDBVZGPAGV-UHFFFAOYSA-N
MW288.34 g/mol
LogP1.80
Rot. Bonds12

About 2-acetyl-4,4-dibutoxy-3-oxobutanoic acid

2-acetyl-4,4-dibutoxy-3-oxobutanoic acid (PubChem CID 150375391) has the molecular formula C14H24O6 and a molecular weight of 288.34 g/mol. Its IUPAC name is 2-acetyl-4,4-dibutoxy-3-oxobutanoic acid.

Molecular Properties

Compound Name2-acetyl-4,4-dibutoxy-3-oxobutanoic acid
PubChem CID150375391
Molecular FormulaC14H24O6
Molecular Weight288.34 g/mol
Exact Mass288.16
IUPAC Name2-acetyl-4,4-dibutoxy-3-oxobutanoic acid
SMILESCCCCOC(OCCCC)C(=O)C(C(C)=O)C(=O)O
InChIInChI=1S/C14H24O6/c1-4-6-8-19-14(20-9-7-5-2)12(16)11(10(3)15)13(17)18/h11,14H,4-9H2,1-3H3,(H,17,18)
InChIKeyGYOWZDBVZGPAGV-UHFFFAOYSA-N
XLogP1.80
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.34
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

Ethyl 2-acetyl-4,4-diethoxybutanoate
CID 129757582
4-Ethoxy-2-ethyl-3,4-dioxobutanoic acid
CID 13010359
2-Ethyl-2,4,4-tris[(2-methylpropan-2-yl)oxy]-3-oxobutanoic acid
CID 18003170
2,4,4-Tri(butan-2-yloxy)-2-ethyl-3-oxobutanoic acid
CID 18003204
2,4,4-Tributoxy-2-ethyl-3-oxobutanoic acid
CID 18003221
2-Acetyl-4,4,4-tributoxybutanoic acid
CID 18358730
2,2-Diethyl-3-oxo-4,4-di(propan-2-yloxy)butanoic acid
CID 18368738
4,4-Diethoxy-3-oxobutanoic acid
CID 18799921
3-Oxo-4,4-di(propan-2-yloxy)butanoic acid
CID 19596870
2-Ethyl-4,4-dimethoxy-3-oxobutanoic acid
CID 19775284
4,4-Diethoxy-2-ethyl-3-oxobutanoic acid
CID 19851036
4,4-Dibutoxy-3-oxobutanoic acid
CID 20254040

Frequently Asked Questions

What is the IUPAC name of 2-acetyl-4,4-dibutoxy-3-oxobutanoic acid?
The IUPAC name of 2-acetyl-4,4-dibutoxy-3-oxobutanoic acid (CID 150375391) is 2-acetyl-4,4-dibutoxy-3-oxobutanoic acid.
What is the SMILES notation for 2-acetyl-4,4-dibutoxy-3-oxobutanoic acid?
The canonical SMILES for 2-acetyl-4,4-dibutoxy-3-oxobutanoic acid is CCCCOC(OCCCC)C(=O)C(C(C)=O)C(=O)O.
What is the InChIKey of 2-acetyl-4,4-dibutoxy-3-oxobutanoic acid?
The InChIKey is GYOWZDBVZGPAGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O6/c1-4-6-8-19-14(20-9-7-5-2)12(16)11(10(3)15)13(17)18/h11,14H,4-9H2,1-3H3,(H,17,18).
What are the key properties of 2-acetyl-4,4-dibutoxy-3-oxobutanoic acid?
2-acetyl-4,4-dibutoxy-3-oxobutanoic acid has a molecular weight of 288.34 g/mol, XLogP of 1.80, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-4,4-dibutoxy-3-oxobutanoic acid is sourced from PubChem (CID 150375391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).