5-oxopentyl benzoate

C12H14O3 — CID 569875

IUPAC5-oxopentyl benzoate
SMILESO=CCCCCOC(=O)c1ccccc1
InChIInChI=1S/C12H14O3/c13-9-5-2-6-10-15-12(14)11-7-3-1-4-8-11/h1,3-4,7-9H,2,5-6,10H2
InChIKeyGVMCAESDBLOXND-UHFFFAOYSA-N
MW206.24 g/mol
LogP2.21
Rot. Bonds6

About 5-oxopentyl benzoate

5-oxopentyl benzoate (PubChem CID 569875) has the molecular formula C12H14O3 and a molecular weight of 206.24 g/mol. Its IUPAC name is 5-oxopentyl benzoate.

Molecular Properties

Compound Name5-oxopentyl benzoate
PubChem CID569875
Molecular FormulaC12H14O3
Molecular Weight206.24 g/mol
Exact Mass206.09
IUPAC Name5-oxopentyl benzoate
SMILESO=CCCCCOC(=O)c1ccccc1
InChIInChI=1S/C12H14O3/c13-9-5-2-6-10-15-12(14)11-7-3-1-4-8-11/h1,3-4,7-9H,2,5-6,10H2
InChIKeyGVMCAESDBLOXND-UHFFFAOYSA-N
XLogP2.21
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.24
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-oxopentyl benzoate?
The IUPAC name of 5-oxopentyl benzoate (CID 569875) is 5-oxopentyl benzoate.
What is the SMILES notation for 5-oxopentyl benzoate?
The canonical SMILES for 5-oxopentyl benzoate is O=CCCCCOC(=O)c1ccccc1.
What is the InChIKey of 5-oxopentyl benzoate?
The InChIKey is GVMCAESDBLOXND-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O3/c13-9-5-2-6-10-15-12(14)11-7-3-1-4-8-11/h1,3-4,7-9H,2,5-6,10H2.
What are the key properties of 5-oxopentyl benzoate?
5-oxopentyl benzoate has a molecular weight of 206.24 g/mol, XLogP of 2.21, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-oxopentyl benzoate is sourced from PubChem (CID 569875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).