2-oxoethyl benzoate;2-(2-oxoethyl)benzoic acid

C18H16O6 — CID 175793695

IUPAC2-oxoethyl benzoate;2-(2-oxoethyl)benzoic acid
SMILESO=CCOC(=O)c1ccccc1.O=CCc1ccccc1C(=O)O
InChIInChI=1S/2C9H8O3/c10-6-5-7-3-1-2-4-8(7)9(11)12;10-6-7-12-9(11)8-4-2-1-3-5-8/h1-4,6H,5H2,(H,11,12);1-6H,7H2
InChIKeyMRGKMEBGJXMXQE-UHFFFAOYSA-N
MW328.32 g/mol
LogP2.17
Rot. Bonds6

About 2-oxoethyl benzoate;2-(2-oxoethyl)benzoic acid

2-oxoethyl benzoate;2-(2-oxoethyl)benzoic acid (PubChem CID 175793695) has the molecular formula C18H16O6 and a molecular weight of 328.32 g/mol. Its IUPAC name is 2-oxoethyl benzoate;2-(2-oxoethyl)benzoic acid.

Molecular Properties

Compound Name2-oxoethyl benzoate;2-(2-oxoethyl)benzoic acid
PubChem CID175793695
Molecular FormulaC18H16O6
Molecular Weight328.32 g/mol
Exact Mass328.09
IUPAC Name2-oxoethyl benzoate;2-(2-oxoethyl)benzoic acid
SMILESO=CCOC(=O)c1ccccc1.O=CCc1ccccc1C(=O)O
InChIInChI=1S/2C9H8O3/c10-6-5-7-3-1-2-4-8(7)9(11)12;10-6-7-12-9(11)8-4-2-1-3-5-8/h1-4,6H,5H2,(H,11,12);1-6H,7H2
InChIKeyMRGKMEBGJXMXQE-UHFFFAOYSA-N
XLogP2.17
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.32
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

sodium;hydride;2-oxoethyl benzoate
CID 173453150
ethyl benzoate;phthalic acid
CID 159584831
2-methyl-3-(2-oxoethoxycarbonyl)benzoic acid
CID 174713787
(2-amino-2-oxoethyl) benzoate;2-(2-amino-2-oxoethyl)benzoic acid
CID 175821167
2-prop-2-enylbenzoic acid
CID 2752991
2-[(E)-but-2-enyl]benzoic acid
CID 11217549
formic acid;prop-2-enyl benzoate
CID 174813743
2-(3-aminoprop-2-enyl)benzoic acid
CID 66692932
[(E)-4-oxobut-2-enyl] benzoate
CID 10943265
2-[2-(2-oxoethyl)phenyl]prop-2-enoic acid
CID 123926990
5-oxopentyl benzoate
CID 569875
butyl benzoate;2-butylbenzoic acid
CID 159034222

Frequently Asked Questions

What is the IUPAC name of 2-oxoethyl benzoate;2-(2-oxoethyl)benzoic acid?
The IUPAC name of 2-oxoethyl benzoate;2-(2-oxoethyl)benzoic acid (CID 175793695) is 2-oxoethyl benzoate;2-(2-oxoethyl)benzoic acid.
What is the SMILES notation for 2-oxoethyl benzoate;2-(2-oxoethyl)benzoic acid?
The canonical SMILES for 2-oxoethyl benzoate;2-(2-oxoethyl)benzoic acid is O=CCOC(=O)c1ccccc1.O=CCc1ccccc1C(=O)O.
What is the InChIKey of 2-oxoethyl benzoate;2-(2-oxoethyl)benzoic acid?
The InChIKey is MRGKMEBGJXMXQE-UHFFFAOYSA-N. The full InChI is InChI=1S/2C9H8O3/c10-6-5-7-3-1-2-4-8(7)9(11)12;10-6-7-12-9(11)8-4-2-1-3-5-8/h1-4,6H,5H2,(H,11,12);1-6H,7H2.
What are the key properties of 2-oxoethyl benzoate;2-(2-oxoethyl)benzoic acid?
2-oxoethyl benzoate;2-(2-oxoethyl)benzoic acid has a molecular weight of 328.32 g/mol, XLogP of 2.17, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxoethyl benzoate;2-(2-oxoethyl)benzoic acid is sourced from PubChem (CID 175793695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).