(2-acetyl-3-oxobutanoyl) 4-hydroxybenzoate

C13H12O6 — CID 175496943

IUPAC(2-acetyl-3-oxobutanoyl) 4-hydroxybenzoate
SMILESCC(=O)C(C(C)=O)C(=O)OC(=O)c1ccc(O)cc1
InChIInChI=1S/C13H12O6/c1-7(14)11(8(2)15)13(18)19-12(17)9-3-5-10(16)6-4-9/h3-6,11,16H,1-2H3
InChIKeyFGNJQGRQJGAXLA-UHFFFAOYSA-N
MW264.23 g/mol
LogP0.87
Rot. Bonds4

About (2-acetyl-3-oxobutanoyl) 4-hydroxybenzoate

(2-acetyl-3-oxobutanoyl) 4-hydroxybenzoate (PubChem CID 175496943) has the molecular formula C13H12O6 and a molecular weight of 264.23 g/mol. Its IUPAC name is (2-acetyl-3-oxobutanoyl) 4-hydroxybenzoate.

Molecular Properties

Compound Name(2-acetyl-3-oxobutanoyl) 4-hydroxybenzoate
PubChem CID175496943
Molecular FormulaC13H12O6
Molecular Weight264.23 g/mol
Exact Mass264.06
IUPAC Name(2-acetyl-3-oxobutanoyl) 4-hydroxybenzoate
SMILESCC(=O)C(C(C)=O)C(=O)OC(=O)c1ccc(O)cc1
InChIInChI=1S/C13H12O6/c1-7(14)11(8(2)15)13(18)19-12(17)9-3-5-10(16)6-4-9/h3-6,11,16H,1-2H3
InChIKeyFGNJQGRQJGAXLA-UHFFFAOYSA-N
XLogP0.87
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.23
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

zinc propan-2-yl 4-hydroxybenzoate
CID 54602710
bis(propan-2-yl 4-hydroxybenzoate);zinc
CID 122130630
CID 159177716
CID 159177716
methoxymethyl 4-hydroxybenzoate
CID 58114704
propyl 4-hydroxybenzoate
CID 66683808
1-fluoroethyl 4-hydroxybenzoate
CID 175530732
1-(4-hydroxyphenyl)(211C)ethanone
CID 177408736
3-methylbut-3-enyl 4-hydroxybenzoate
CID 118490878
2-propan-2-yloxyethyl 4-hydroxybenzoate
CID 71749586
but-2-en-2-yloxymethyl 4-hydroxybenzoate
CID 150947897
trideuteriomethyl 4-hydroxybenzoate
CID 57369290
bis(propyl 4-hydroxybenzoate);zinc
CID 131880799

Frequently Asked Questions

What is the IUPAC name of (2-acetyl-3-oxobutanoyl) 4-hydroxybenzoate?
The IUPAC name of (2-acetyl-3-oxobutanoyl) 4-hydroxybenzoate (CID 175496943) is (2-acetyl-3-oxobutanoyl) 4-hydroxybenzoate.
What is the SMILES notation for (2-acetyl-3-oxobutanoyl) 4-hydroxybenzoate?
The canonical SMILES for (2-acetyl-3-oxobutanoyl) 4-hydroxybenzoate is CC(=O)C(C(C)=O)C(=O)OC(=O)c1ccc(O)cc1.
What is the InChIKey of (2-acetyl-3-oxobutanoyl) 4-hydroxybenzoate?
The InChIKey is FGNJQGRQJGAXLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12O6/c1-7(14)11(8(2)15)13(18)19-12(17)9-3-5-10(16)6-4-9/h3-6,11,16H,1-2H3.
What are the key properties of (2-acetyl-3-oxobutanoyl) 4-hydroxybenzoate?
(2-acetyl-3-oxobutanoyl) 4-hydroxybenzoate has a molecular weight of 264.23 g/mol, XLogP of 0.87, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-acetyl-3-oxobutanoyl) 4-hydroxybenzoate is sourced from PubChem (CID 175496943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).