2-oxopropyl benzoate

C10H10O3 — CID 23137

IUPAC2-oxopropyl benzoate
SMILESCC(=O)COC(=O)c1ccccc1
InChIInChI=1S/C10H10O3/c1-8(11)7-13-10(12)9-5-3-2-4-6-9/h2-6H,7H2,1H3
InChIKeyJJANSRGIKCRCFG-UHFFFAOYSA-N
MW178.19 g/mol
LogP1.43
Rot. Bonds3

About 2-oxopropyl benzoate

2-oxopropyl benzoate (PubChem CID 23137) has the molecular formula C10H10O3 and a molecular weight of 178.19 g/mol. Its IUPAC name is 2-oxopropyl benzoate.

Molecular Properties

Compound Name2-oxopropyl benzoate
PubChem CID23137
Molecular FormulaC10H10O3
Molecular Weight178.19 g/mol
Exact Mass178.06
IUPAC Name2-oxopropyl benzoate
SMILESCC(=O)COC(=O)c1ccccc1
InChIInChI=1S/C10H10O3/c1-8(11)7-13-10(12)9-5-3-2-4-6-9/h2-6H,7H2,1H3
InChIKeyJJANSRGIKCRCFG-UHFFFAOYSA-N
XLogP1.43
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.19
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Benzyl Benzoate
CID 2345
Dibutyl Phthalate
CID 3026
Diethyl Phthalate
CID 6781
Butylphthalide
CID 61361
Dimethyl Phthalate
CID 8554
Methyl Benzoate
CID 7150
Dipentyl phthalate
CID 8561
Dimethyl terephthalate
CID 8441
Butyl Benzoate
CID 8698
Dipropyl phthalate
CID 8559
Di-(2-ethylhexyl) terephthalate
CID 22932
Dihexyl phthalate
CID 6786

Frequently Asked Questions

What is the IUPAC name of 2-oxopropyl benzoate?
The IUPAC name of 2-oxopropyl benzoate (CID 23137) is 2-oxopropyl benzoate.
What is the SMILES notation for 2-oxopropyl benzoate?
The canonical SMILES for 2-oxopropyl benzoate is CC(=O)COC(=O)c1ccccc1.
What is the InChIKey of 2-oxopropyl benzoate?
The InChIKey is JJANSRGIKCRCFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O3/c1-8(11)7-13-10(12)9-5-3-2-4-6-9/h2-6H,7H2,1H3.
What are the key properties of 2-oxopropyl benzoate?
2-oxopropyl benzoate has a molecular weight of 178.19 g/mol, XLogP of 1.43, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxopropyl benzoate is sourced from PubChem (CID 23137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).