2-acetyl-3-oxohex-4-enoic acid

C8H10O4 — CID 154136649

IUPAC2-acetyl-3-oxohex-4-enoic acid
SMILESCC=CC(=O)C(C(C)=O)C(=O)O
InChIInChI=1S/C8H10O4/c1-3-4-6(10)7(5(2)9)8(11)12/h3-4,7H,1-2H3,(H,11,12)
InChIKeyRUHCBQMEJUZQOF-UHFFFAOYSA-N
MW170.16 g/mol
LogP0.42
Rot. Bonds4

About 2-acetyl-3-oxohex-4-enoic acid

2-acetyl-3-oxohex-4-enoic acid (PubChem CID 154136649) has the molecular formula C8H10O4 and a molecular weight of 170.16 g/mol. Its IUPAC name is 2-acetyl-3-oxohex-4-enoic acid.

Molecular Properties

Compound Name2-acetyl-3-oxohex-4-enoic acid
PubChem CID154136649
Molecular FormulaC8H10O4
Molecular Weight170.16 g/mol
Exact Mass170.06
IUPAC Name2-acetyl-3-oxohex-4-enoic acid
SMILESCC=CC(=O)C(C(C)=O)C(=O)O
InChIInChI=1S/C8H10O4/c1-3-4-6(10)7(5(2)9)8(11)12/h3-4,7H,1-2H3,(H,11,12)
InChIKeyRUHCBQMEJUZQOF-UHFFFAOYSA-N
XLogP0.42
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.16
LogP ≤ 50.42
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-3-oxohex-4-enoic acid?
The IUPAC name of 2-acetyl-3-oxohex-4-enoic acid (CID 154136649) is 2-acetyl-3-oxohex-4-enoic acid.
What is the SMILES notation for 2-acetyl-3-oxohex-4-enoic acid?
The canonical SMILES for 2-acetyl-3-oxohex-4-enoic acid is CC=CC(=O)C(C(C)=O)C(=O)O.
What is the InChIKey of 2-acetyl-3-oxohex-4-enoic acid?
The InChIKey is RUHCBQMEJUZQOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O4/c1-3-4-6(10)7(5(2)9)8(11)12/h3-4,7H,1-2H3,(H,11,12).
What are the key properties of 2-acetyl-3-oxohex-4-enoic acid?
2-acetyl-3-oxohex-4-enoic acid has a molecular weight of 170.16 g/mol, XLogP of 0.42, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-3-oxohex-4-enoic acid is sourced from PubChem (CID 154136649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).