propyl benzoate

C10H12O2 — CID 16846

IUPACpropyl benzoate
SMILESCCCOC(=O)c1ccccc1
InChIInChI=1S/C10H12O2/c1-2-8-12-10(11)9-6-4-3-5-7-9/h3-7H,2,8H2,1H3
InChIKeyUDEWPOVQBGFNGE-UHFFFAOYSA-N
MW164.20 g/mol
LogP2.25
Rot. Bonds3

About propyl benzoate

propyl benzoate (PubChem CID 16846) has the molecular formula C10H12O2 and a molecular weight of 164.20 g/mol. Its IUPAC name is propyl benzoate.

Molecular Properties

Compound Namepropyl benzoate
PubChem CID16846
Molecular FormulaC10H12O2
Molecular Weight164.20 g/mol
Exact Mass164.08
IUPAC Namepropyl benzoate
SMILESCCCOC(=O)c1ccccc1
InChIInChI=1S/C10H12O2/c1-2-8-12-10(11)9-6-4-3-5-7-9/h3-7H,2,8H2,1H3
InChIKeyUDEWPOVQBGFNGE-UHFFFAOYSA-N
XLogP2.25
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.20
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of propyl benzoate?
The IUPAC name of propyl benzoate (CID 16846) is propyl benzoate.
What is the SMILES notation for propyl benzoate?
The canonical SMILES for propyl benzoate is CCCOC(=O)c1ccccc1.
What is the InChIKey of propyl benzoate?
The InChIKey is UDEWPOVQBGFNGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O2/c1-2-8-12-10(11)9-6-4-3-5-7-9/h3-7H,2,8H2,1H3.
What are the key properties of propyl benzoate?
propyl benzoate has a molecular weight of 164.20 g/mol, XLogP of 2.25, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for propyl benzoate is sourced from PubChem (CID 16846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).