3-benzoyloxypropyl benzoate

C17H16O4 — CID 17143

IUPAC3-benzoyloxypropyl benzoate
SMILESO=C(OCCCOC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C17H16O4/c18-16(14-8-3-1-4-9-14)20-12-7-13-21-17(19)15-10-5-2-6-11-15/h1-6,8-11H,7,12-13H2
InChIKeySSEOOCRUUJYCKA-UHFFFAOYSA-N
MW284.31 g/mol
LogP3.09
Rot. Bonds6

About 3-benzoyloxypropyl benzoate

3-benzoyloxypropyl benzoate (PubChem CID 17143) has the molecular formula C17H16O4 and a molecular weight of 284.31 g/mol. Its IUPAC name is 3-benzoyloxypropyl benzoate.

Molecular Properties

Compound Name3-benzoyloxypropyl benzoate
PubChem CID17143
Molecular FormulaC17H16O4
Molecular Weight284.31 g/mol
Exact Mass284.10
IUPAC Name3-benzoyloxypropyl benzoate
SMILESO=C(OCCCOC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C17H16O4/c18-16(14-8-3-1-4-9-14)20-12-7-13-21-17(19)15-10-5-2-6-11-15/h1-6,8-11H,7,12-13H2
InChIKeySSEOOCRUUJYCKA-UHFFFAOYSA-N
XLogP3.09
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-benzoyloxypropyl benzoate?
The IUPAC name of 3-benzoyloxypropyl benzoate (CID 17143) is 3-benzoyloxypropyl benzoate.
What is the SMILES notation for 3-benzoyloxypropyl benzoate?
The canonical SMILES for 3-benzoyloxypropyl benzoate is O=C(OCCCOC(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of 3-benzoyloxypropyl benzoate?
The InChIKey is SSEOOCRUUJYCKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O4/c18-16(14-8-3-1-4-9-14)20-12-7-13-21-17(19)15-10-5-2-6-11-15/h1-6,8-11H,7,12-13H2.
What are the key properties of 3-benzoyloxypropyl benzoate?
3-benzoyloxypropyl benzoate has a molecular weight of 284.31 g/mol, XLogP of 3.09, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzoyloxypropyl benzoate is sourced from PubChem (CID 17143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).