2-acetyl-2-ethyl-4-methyl-3-oxopent-4-enoic acid

C10H14O4 — CID 91462221

IUPAC2-acetyl-2-ethyl-4-methyl-3-oxopent-4-enoic acid
SMILESC=C(C)C(=O)C(CC)(C(C)=O)C(=O)O
InChIInChI=1S/C10H14O4/c1-5-10(7(4)11,9(13)14)8(12)6(2)3/h2,5H2,1,3-4H3,(H,13,14)
InChIKeyJNVGZBPRYMJXGZ-UHFFFAOYSA-N
MW198.22 g/mol
LogP1.20
Rot. Bonds5

About 2-acetyl-2-ethyl-4-methyl-3-oxopent-4-enoic acid

2-acetyl-2-ethyl-4-methyl-3-oxopent-4-enoic acid (PubChem CID 91462221) has the molecular formula C10H14O4 and a molecular weight of 198.22 g/mol. Its IUPAC name is 2-acetyl-2-ethyl-4-methyl-3-oxopent-4-enoic acid.

Molecular Properties

Compound Name2-acetyl-2-ethyl-4-methyl-3-oxopent-4-enoic acid
PubChem CID91462221
Molecular FormulaC10H14O4
Molecular Weight198.22 g/mol
Exact Mass198.09
IUPAC Name2-acetyl-2-ethyl-4-methyl-3-oxopent-4-enoic acid
SMILESC=C(C)C(=O)C(CC)(C(C)=O)C(=O)O
InChIInChI=1S/C10H14O4/c1-5-10(7(4)11,9(13)14)8(12)6(2)3/h2,5H2,1,3-4H3,(H,13,14)
InChIKeyJNVGZBPRYMJXGZ-UHFFFAOYSA-N
XLogP1.20
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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-acetyl-2-ethyl-4-methyl-3-oxopent-4-enoic acid?
The IUPAC name of 2-acetyl-2-ethyl-4-methyl-3-oxopent-4-enoic acid (CID 91462221) is 2-acetyl-2-ethyl-4-methyl-3-oxopent-4-enoic acid.
What is the SMILES notation for 2-acetyl-2-ethyl-4-methyl-3-oxopent-4-enoic acid?
The canonical SMILES for 2-acetyl-2-ethyl-4-methyl-3-oxopent-4-enoic acid is C=C(C)C(=O)C(CC)(C(C)=O)C(=O)O.
What is the InChIKey of 2-acetyl-2-ethyl-4-methyl-3-oxopent-4-enoic acid?
The InChIKey is JNVGZBPRYMJXGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O4/c1-5-10(7(4)11,9(13)14)8(12)6(2)3/h2,5H2,1,3-4H3,(H,13,14).
What are the key properties of 2-acetyl-2-ethyl-4-methyl-3-oxopent-4-enoic acid?
2-acetyl-2-ethyl-4-methyl-3-oxopent-4-enoic acid has a molecular weight of 198.22 g/mol, XLogP of 1.20, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-2-ethyl-4-methyl-3-oxopent-4-enoic acid is sourced from PubChem (CID 91462221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).