4-(4-formylnaphthalen-1-yl)-4-oxobutanoic acid

C15H12O4 — CID 137411551

IUPAC4-(4-formylnaphthalen-1-yl)-4-oxobutanoic acid
SMILESO=Cc1ccc(C(=O)CCC(=O)O)c2ccccc12
InChIInChI=1S/C15H12O4/c16-9-10-5-6-13(14(17)7-8-15(18)19)12-4-2-1-3-11(10)12/h1-6,9H,7-8H2,(H,18,19)
InChIKeyINJILKAUJNSILM-UHFFFAOYSA-N
MW256.26 g/mol
LogP2.70
Rot. Bonds5

About 4-(4-formylnaphthalen-1-yl)-4-oxobutanoic acid

4-(4-formylnaphthalen-1-yl)-4-oxobutanoic acid (PubChem CID 137411551) has the molecular formula C15H12O4 and a molecular weight of 256.26 g/mol. Its IUPAC name is 4-(4-formylnaphthalen-1-yl)-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(4-formylnaphthalen-1-yl)-4-oxobutanoic acid
PubChem CID137411551
Molecular FormulaC15H12O4
Molecular Weight256.26 g/mol
Exact Mass256.07
IUPAC Name4-(4-formylnaphthalen-1-yl)-4-oxobutanoic acid
SMILESO=Cc1ccc(C(=O)CCC(=O)O)c2ccccc12
InChIInChI=1S/C15H12O4/c16-9-10-5-6-13(14(17)7-8-15(18)19)12-4-2-1-3-11(10)12/h1-6,9H,7-8H2,(H,18,19)
InChIKeyINJILKAUJNSILM-UHFFFAOYSA-N
XLogP2.70
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.26
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4-formylnaphthalen-1-yl)-4-oxobutanoic acid?
The IUPAC name of 4-(4-formylnaphthalen-1-yl)-4-oxobutanoic acid (CID 137411551) is 4-(4-formylnaphthalen-1-yl)-4-oxobutanoic acid.
What is the SMILES notation for 4-(4-formylnaphthalen-1-yl)-4-oxobutanoic acid?
The canonical SMILES for 4-(4-formylnaphthalen-1-yl)-4-oxobutanoic acid is O=Cc1ccc(C(=O)CCC(=O)O)c2ccccc12.
What is the InChIKey of 4-(4-formylnaphthalen-1-yl)-4-oxobutanoic acid?
The InChIKey is INJILKAUJNSILM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12O4/c16-9-10-5-6-13(14(17)7-8-15(18)19)12-4-2-1-3-11(10)12/h1-6,9H,7-8H2,(H,18,19).
What are the key properties of 4-(4-formylnaphthalen-1-yl)-4-oxobutanoic acid?
4-(4-formylnaphthalen-1-yl)-4-oxobutanoic acid has a molecular weight of 256.26 g/mol, XLogP of 2.70, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-formylnaphthalen-1-yl)-4-oxobutanoic acid is sourced from PubChem (CID 137411551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).