4-oxopentanoyl 4-formylbenzoate

C13H12O5 — CID 154968253

IUPAC4-oxopentanoyl 4-formylbenzoate
SMILESCC(=O)CCC(=O)OC(=O)c1ccc(C=O)cc1
InChIInChI=1S/C13H12O5/c1-9(15)2-7-12(16)18-13(17)11-5-3-10(8-14)4-6-11/h3-6,8H,2,7H2,1H3
InChIKeyIZHURQWGRWSUHY-UHFFFAOYSA-N
MW248.23 g/mol
LogP1.55
Rot. Bonds5

About 4-oxopentanoyl 4-formylbenzoate

4-oxopentanoyl 4-formylbenzoate (PubChem CID 154968253) has the molecular formula C13H12O5 and a molecular weight of 248.23 g/mol. Its IUPAC name is 4-oxopentanoyl 4-formylbenzoate.

Molecular Properties

Compound Name4-oxopentanoyl 4-formylbenzoate
PubChem CID154968253
Molecular FormulaC13H12O5
Molecular Weight248.23 g/mol
Exact Mass248.07
IUPAC Name4-oxopentanoyl 4-formylbenzoate
SMILESCC(=O)CCC(=O)OC(=O)c1ccc(C=O)cc1
InChIInChI=1S/C13H12O5/c1-9(15)2-7-12(16)18-13(17)11-5-3-10(8-14)4-6-11/h3-6,8H,2,7H2,1H3
InChIKeyIZHURQWGRWSUHY-UHFFFAOYSA-N
XLogP1.55
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.23
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

prop-1-en-2-yl 4-formylbenzoate
CID 11469547
1-[4-(hydroxymethyl)phenyl]pentane-1,4-dione;4-(4-oxopentanoyl)benzaldehyde
CID 158398073
ethane;methyl 4-formylbenzoate
CID 91069506
butanoyl 4-acetylbenzoate
CID 90972427
chloro 4-formylbenzoate
CID 54418752
methylamino 4-formylbenzoate
CID 166845078
benzaldehyde;benzoyl benzoate
CID 160747482
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(4-formylbenzoyl)oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-formylbenzoate
CID 57408109
6-(4-formylbenzoyl)oxyhexyl 4-formylbenzoate
CID 102486247
2-[2-(4-formylbenzoyl)oxyethoxy]ethyl 4-formylbenzoate
CID 130308397
4-[2-(4-formylphenyl)-2-oxoacetyl]benzaldehyde
CID 641325
ethyl 4-(N-(4-ethoxycarbonylphenyl)-4-formylanilino)benzoate
CID 146802367

Frequently Asked Questions

What is the IUPAC name of 4-oxopentanoyl 4-formylbenzoate?
The IUPAC name of 4-oxopentanoyl 4-formylbenzoate (CID 154968253) is 4-oxopentanoyl 4-formylbenzoate.
What is the SMILES notation for 4-oxopentanoyl 4-formylbenzoate?
The canonical SMILES for 4-oxopentanoyl 4-formylbenzoate is CC(=O)CCC(=O)OC(=O)c1ccc(C=O)cc1.
What is the InChIKey of 4-oxopentanoyl 4-formylbenzoate?
The InChIKey is IZHURQWGRWSUHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12O5/c1-9(15)2-7-12(16)18-13(17)11-5-3-10(8-14)4-6-11/h3-6,8H,2,7H2,1H3.
What are the key properties of 4-oxopentanoyl 4-formylbenzoate?
4-oxopentanoyl 4-formylbenzoate has a molecular weight of 248.23 g/mol, XLogP of 1.55, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxopentanoyl 4-formylbenzoate is sourced from PubChem (CID 154968253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).