4-(5-ethoxy-3,5-dioxopentyl)benzoic acid

C14H16O5 — CID 102330010

IUPAC4-(5-ethoxy-3,5-dioxopentyl)benzoic acid
SMILESCCOC(=O)CC(=O)CCc1ccc(C(=O)O)cc1
InChIInChI=1S/C14H16O5/c1-2-19-13(16)9-12(15)8-5-10-3-6-11(7-4-10)14(17)18/h3-4,6-7H,2,5,8-9H2,1H3,(H,17,18)
InChIKeyGHZVFQPYLJACAC-UHFFFAOYSA-N
MW264.28 g/mol
LogP1.84
Rot. Bonds7

About 4-(5-ethoxy-3,5-dioxopentyl)benzoic acid

4-(5-ethoxy-3,5-dioxopentyl)benzoic acid (PubChem CID 102330010) has the molecular formula C14H16O5 and a molecular weight of 264.28 g/mol. Its IUPAC name is 4-(5-ethoxy-3,5-dioxopentyl)benzoic acid.

Molecular Properties

Compound Name4-(5-ethoxy-3,5-dioxopentyl)benzoic acid
PubChem CID102330010
Molecular FormulaC14H16O5
Molecular Weight264.28 g/mol
Exact Mass264.10
IUPAC Name4-(5-ethoxy-3,5-dioxopentyl)benzoic acid
SMILESCCOC(=O)CC(=O)CCc1ccc(C(=O)O)cc1
InChIInChI=1S/C14H16O5/c1-2-19-13(16)9-12(15)8-5-10-3-6-11(7-4-10)14(17)18/h3-4,6-7H,2,5,8-9H2,1H3,(H,17,18)
InChIKeyGHZVFQPYLJACAC-UHFFFAOYSA-N
XLogP1.84
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 5-(6-methoxynaphthalen-2-yl)-3-oxopentanoate
CID 66687162
4-[[(4-ethoxy-4-oxobutyl)amino]methyl]benzoic acid
CID 64578353
4-[3-(ethylamino)-3-oxopropyl]benzoic acid
CID 83796764
ethyl 3-[4-(methylaminomethyl)phenyl]propanoate
CID 164606778
diethyl 3-oxopentanedioate;5-(4-fluorophenyl)-1-[(2S)-1-methylpyrrolidin-2-yl]pentane-1,3-dione
CID 90877352
4-[3-(2-ethoxy-4-methylanilino)-3-oxopropyl]benzoic acid
CID 119181144
ethane;4-propylbenzoic acid
CID 91047964
ethyl 3-[4-(3-hydroxy-3-methylbutyl)phenyl]propanoate
CID 156698914
ethyl 5-(furan-2-yl)-3-oxopentanoate
CID 10846117
ethyl 3-(4-carbamimidoylphenyl)propanoate
CID 23371374
ethyl 3,5-dioxo-5-phenylpentanoate
CID 14099759
4-[3-[tert-butyl(ethyl)amino]-3-oxopropyl]benzoic acid
CID 82071551

Frequently Asked Questions

What is the IUPAC name of 4-(5-ethoxy-3,5-dioxopentyl)benzoic acid?
The IUPAC name of 4-(5-ethoxy-3,5-dioxopentyl)benzoic acid (CID 102330010) is 4-(5-ethoxy-3,5-dioxopentyl)benzoic acid.
What is the SMILES notation for 4-(5-ethoxy-3,5-dioxopentyl)benzoic acid?
The canonical SMILES for 4-(5-ethoxy-3,5-dioxopentyl)benzoic acid is CCOC(=O)CC(=O)CCc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-(5-ethoxy-3,5-dioxopentyl)benzoic acid?
The InChIKey is GHZVFQPYLJACAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O5/c1-2-19-13(16)9-12(15)8-5-10-3-6-11(7-4-10)14(17)18/h3-4,6-7H,2,5,8-9H2,1H3,(H,17,18).
What are the key properties of 4-(5-ethoxy-3,5-dioxopentyl)benzoic acid?
4-(5-ethoxy-3,5-dioxopentyl)benzoic acid has a molecular weight of 264.28 g/mol, XLogP of 1.84, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-ethoxy-3,5-dioxopentyl)benzoic acid is sourced from PubChem (CID 102330010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).