[2-(2,3-dihydroxypropoxy)-2-oxoethyl] benzoate

C12H14O6 — CID 118915907

IUPAC[2-(2,3-dihydroxypropoxy)-2-oxoethyl] benzoate
SMILESO=C(COC(=O)c1ccccc1)OCC(O)CO
InChIInChI=1S/C12H14O6/c13-6-10(14)7-17-11(15)8-18-12(16)9-4-2-1-3-5-9/h1-5,10,13-14H,6-8H2
InChIKeyVIKAUEVSJHYMPT-UHFFFAOYSA-N
MW254.24 g/mol
LogP-0.26
Rot. Bonds6

About [2-(2,3-dihydroxypropoxy)-2-oxoethyl] benzoate

[2-(2,3-dihydroxypropoxy)-2-oxoethyl] benzoate (PubChem CID 118915907) has the molecular formula C12H14O6 and a molecular weight of 254.24 g/mol. Its IUPAC name is [2-(2,3-dihydroxypropoxy)-2-oxoethyl] benzoate.

Molecular Properties

Compound Name[2-(2,3-dihydroxypropoxy)-2-oxoethyl] benzoate
PubChem CID118915907
Molecular FormulaC12H14O6
Molecular Weight254.24 g/mol
Exact Mass254.08
IUPAC Name[2-(2,3-dihydroxypropoxy)-2-oxoethyl] benzoate
SMILESO=C(COC(=O)c1ccccc1)OCC(O)CO
InChIInChI=1S/C12H14O6/c13-6-10(14)7-17-11(15)8-18-12(16)9-4-2-1-3-5-9/h1-5,10,13-14H,6-8H2
InChIKeyVIKAUEVSJHYMPT-UHFFFAOYSA-N
XLogP-0.26
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.24
LogP ≤ 5-0.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2,3-dihydroxypropyl benzoate dibenzoate
CID 20976561
[(2S)-3-bromo-2-hydroxypropyl] benzoate
CID 102158882
[(2R)-3-bromo-2-hydroxypropyl] benzoate
CID 102180802
CID 172688243
CID 172688243
2,3-dihydroxypropyl 4-phenylmethoxybenzoate
CID 71423626
(4-benzoyloxy-2,3-dihydroxybutyl) benzoate
CID 569984
methyl benzoate;propane-1,2,3-triol
CID 141209730
[(2R)-2-hydroxypent-4-enyl] benzoate
CID 11106524
2,3-dihydroxypropyl 4-propan-2-ylbenzoate
CID 155624588
2,3-dihydroxypropyl 4-(4-methylphenyl)benzoate
CID 71010789
[3-[bis(2-hydroxyethyl)amino]-2-hydroxypropyl] benzoate
CID 5134016
(2-hydroxy-3-methylbut-2-enyl) benzoate
CID 162371830

Frequently Asked Questions

What is the IUPAC name of [2-(2,3-dihydroxypropoxy)-2-oxoethyl] benzoate?
The IUPAC name of [2-(2,3-dihydroxypropoxy)-2-oxoethyl] benzoate (CID 118915907) is [2-(2,3-dihydroxypropoxy)-2-oxoethyl] benzoate.
What is the SMILES notation for [2-(2,3-dihydroxypropoxy)-2-oxoethyl] benzoate?
The canonical SMILES for [2-(2,3-dihydroxypropoxy)-2-oxoethyl] benzoate is O=C(COC(=O)c1ccccc1)OCC(O)CO.
What is the InChIKey of [2-(2,3-dihydroxypropoxy)-2-oxoethyl] benzoate?
The InChIKey is VIKAUEVSJHYMPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O6/c13-6-10(14)7-17-11(15)8-18-12(16)9-4-2-1-3-5-9/h1-5,10,13-14H,6-8H2.
What are the key properties of [2-(2,3-dihydroxypropoxy)-2-oxoethyl] benzoate?
[2-(2,3-dihydroxypropoxy)-2-oxoethyl] benzoate has a molecular weight of 254.24 g/mol, XLogP of -0.26, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,3-dihydroxypropoxy)-2-oxoethyl] benzoate is sourced from PubChem (CID 118915907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).