2,4-dioxo-4-pyren-1-ylbutanoic acid

C20H12O4 — CID 16728052

IUPAC2,4-dioxo-4-pyren-1-ylbutanoic acid
SMILESO=C(O)C(=O)CC(=O)c1ccc2ccc3cccc4ccc1c2c34
InChIInChI=1S/C20H12O4/c21-16(10-17(22)20(23)24)14-8-6-13-5-4-11-2-1-3-12-7-9-15(14)19(13)18(11)12/h1-9H,10H2,(H,23,24)
InChIKeyZXYDBRLYEJKZGT-UHFFFAOYSA-N
MW316.31 g/mol
LogP3.81
Rot. Bonds4

About 2,4-dioxo-4-pyren-1-ylbutanoic acid

2,4-dioxo-4-pyren-1-ylbutanoic acid (PubChem CID 16728052) has the molecular formula C20H12O4 and a molecular weight of 316.31 g/mol. Its IUPAC name is 2,4-dioxo-4-pyren-1-ylbutanoic acid.

Molecular Properties

Compound Name2,4-dioxo-4-pyren-1-ylbutanoic acid
PubChem CID16728052
Molecular FormulaC20H12O4
Molecular Weight316.31 g/mol
Exact Mass316.07
IUPAC Name2,4-dioxo-4-pyren-1-ylbutanoic acid
SMILESO=C(O)C(=O)CC(=O)c1ccc2ccc3cccc4ccc1c2c34
InChIInChI=1S/C20H12O4/c21-16(10-17(22)20(23)24)14-8-6-13-5-4-11-2-1-3-12-7-9-15(14)19(13)18(11)12/h1-9H,10H2,(H,23,24)
InChIKeyZXYDBRLYEJKZGT-UHFFFAOYSA-N
XLogP3.81
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.31
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,4-dioxo-4-pyren-1-ylbutanoic acid?
The IUPAC name of 2,4-dioxo-4-pyren-1-ylbutanoic acid (CID 16728052) is 2,4-dioxo-4-pyren-1-ylbutanoic acid.
What is the SMILES notation for 2,4-dioxo-4-pyren-1-ylbutanoic acid?
The canonical SMILES for 2,4-dioxo-4-pyren-1-ylbutanoic acid is O=C(O)C(=O)CC(=O)c1ccc2ccc3cccc4ccc1c2c34.
What is the InChIKey of 2,4-dioxo-4-pyren-1-ylbutanoic acid?
The InChIKey is ZXYDBRLYEJKZGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12O4/c21-16(10-17(22)20(23)24)14-8-6-13-5-4-11-2-1-3-12-7-9-15(14)19(13)18(11)12/h1-9H,10H2,(H,23,24).
What are the key properties of 2,4-dioxo-4-pyren-1-ylbutanoic acid?
2,4-dioxo-4-pyren-1-ylbutanoic acid has a molecular weight of 316.31 g/mol, XLogP of 3.81, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dioxo-4-pyren-1-ylbutanoic acid is sourced from PubChem (CID 16728052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).