4-(3-acetyl-5-hydroxy-4-oxo-1H-naphthalen-2-yl)-3-oxobutanoic acid

C16H14O6 — CID 25245555

IUPAC4-(3-acetyl-5-hydroxy-4-oxo-1H-naphthalen-2-yl)-3-oxobutanoic acid
SMILESCC(=O)C1=C(CC(=O)CC(=O)O)Cc2cccc(O)c2C1=O
InChIInChI=1S/C16H14O6/c1-8(17)14-10(6-11(18)7-13(20)21)5-9-3-2-4-12(19)15(9)16(14)22/h2-4,19H,5-7H2,1H3,(H,20,21)
InChIKeyPBONQNRANFYEQU-UHFFFAOYSA-N
MW302.28 g/mol
LogP1.45
Rot. Bonds5

About 4-(3-acetyl-5-hydroxy-4-oxo-1H-naphthalen-2-yl)-3-oxobutanoic acid

4-(3-acetyl-5-hydroxy-4-oxo-1H-naphthalen-2-yl)-3-oxobutanoic acid (PubChem CID 25245555) has the molecular formula C16H14O6 and a molecular weight of 302.28 g/mol. Its IUPAC name is 4-(3-acetyl-5-hydroxy-4-oxo-1H-naphthalen-2-yl)-3-oxobutanoic acid.

Molecular Properties

Compound Name4-(3-acetyl-5-hydroxy-4-oxo-1H-naphthalen-2-yl)-3-oxobutanoic acid
PubChem CID25245555
Molecular FormulaC16H14O6
Molecular Weight302.28 g/mol
Exact Mass302.08
IUPAC Name4-(3-acetyl-5-hydroxy-4-oxo-1H-naphthalen-2-yl)-3-oxobutanoic acid
SMILESCC(=O)C1=C(CC(=O)CC(=O)O)Cc2cccc(O)c2C1=O
InChIInChI=1S/C16H14O6/c1-8(17)14-10(6-11(18)7-13(20)21)5-9-3-2-4-12(19)15(9)16(14)22/h2-4,19H,5-7H2,1H3,(H,20,21)
InChIKeyPBONQNRANFYEQU-UHFFFAOYSA-N
XLogP1.45
TPSA108.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.28
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(3-acetyl-5-hydroxy-4-oxo-1H-naphthalen-2-yl)-3-oxobutanoic acid?
The IUPAC name of 4-(3-acetyl-5-hydroxy-4-oxo-1H-naphthalen-2-yl)-3-oxobutanoic acid (CID 25245555) is 4-(3-acetyl-5-hydroxy-4-oxo-1H-naphthalen-2-yl)-3-oxobutanoic acid.
What is the SMILES notation for 4-(3-acetyl-5-hydroxy-4-oxo-1H-naphthalen-2-yl)-3-oxobutanoic acid?
The canonical SMILES for 4-(3-acetyl-5-hydroxy-4-oxo-1H-naphthalen-2-yl)-3-oxobutanoic acid is CC(=O)C1=C(CC(=O)CC(=O)O)Cc2cccc(O)c2C1=O.
What is the InChIKey of 4-(3-acetyl-5-hydroxy-4-oxo-1H-naphthalen-2-yl)-3-oxobutanoic acid?
The InChIKey is PBONQNRANFYEQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14O6/c1-8(17)14-10(6-11(18)7-13(20)21)5-9-3-2-4-12(19)15(9)16(14)22/h2-4,19H,5-7H2,1H3,(H,20,21).
What are the key properties of 4-(3-acetyl-5-hydroxy-4-oxo-1H-naphthalen-2-yl)-3-oxobutanoic acid?
4-(3-acetyl-5-hydroxy-4-oxo-1H-naphthalen-2-yl)-3-oxobutanoic acid has a molecular weight of 302.28 g/mol, XLogP of 1.45, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-acetyl-5-hydroxy-4-oxo-1H-naphthalen-2-yl)-3-oxobutanoic acid is sourced from PubChem (CID 25245555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).