2,2,2-trihydroxyethyl benzoate

C9H10O5 — CID 150026963

IUPAC2,2,2-trihydroxyethyl benzoate
SMILESO=C(OCC(O)(O)O)c1ccccc1
InChIInChI=1S/C9H10O5/c10-8(14-6-9(11,12)13)7-4-2-1-3-5-7/h1-5,11-13H,6H2
InChIKeyDGLDQZNINCLRAQ-UHFFFAOYSA-N
MW198.17 g/mol
LogP-0.53
Rot. Bonds3

About 2,2,2-trihydroxyethyl benzoate

2,2,2-trihydroxyethyl benzoate (PubChem CID 150026963) has the molecular formula C9H10O5 and a molecular weight of 198.17 g/mol. Its IUPAC name is 2,2,2-trihydroxyethyl benzoate.

Molecular Properties

Compound Name2,2,2-trihydroxyethyl benzoate
PubChem CID150026963
Molecular FormulaC9H10O5
Molecular Weight198.17 g/mol
Exact Mass198.05
IUPAC Name2,2,2-trihydroxyethyl benzoate
SMILESO=C(OCC(O)(O)O)c1ccccc1
InChIInChI=1S/C9H10O5/c10-8(14-6-9(11,12)13)7-4-2-1-3-5-7/h1-5,11-13H,6H2
InChIKeyDGLDQZNINCLRAQ-UHFFFAOYSA-N
XLogP-0.53
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.17
LogP ≤ 5-0.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

[2,2-bis(benzoyloxymethyl)-3-methylbutyl] benzoate
CID 21302031
4-benzoyloxy-2,2-difluoro-3-hydroxy-3-methylbutanoic acid
CID 164747547
(2-benzoyloxy-2-methylpropyl) benzoate;2-methylpropane-1,2-diol
CID 157479267
2,2-bis(acetyloxymethyl)butyl benzoate
CID 20870645
[2-(benzoyloxymethyl)-2,4-dimethylpentyl] benzoate
CID 141233297
[2-(benzoyloxymethyl)-2-butan-2-yl-3-methylpentyl] benzoate
CID 141233302
(2-benzoyloxy-2,3,3-trimethylbutyl) benzoate
CID 23126013
[2-(hydroxymethyl)-2-methylbutyl] benzoate
CID 59806553
2-benzoyloxyethyl benzoate;ethene
CID 67969171
potassium hydroxymethyl benzoate
CID 22993318
[2-hydroxy-2-(hydroxymethyl)pent-3-enyl] benzoate
CID 74437438
2,2,4-trimethylpentyl benzoate
CID 146500869

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trihydroxyethyl benzoate?
The IUPAC name of 2,2,2-trihydroxyethyl benzoate (CID 150026963) is 2,2,2-trihydroxyethyl benzoate.
What is the SMILES notation for 2,2,2-trihydroxyethyl benzoate?
The canonical SMILES for 2,2,2-trihydroxyethyl benzoate is O=C(OCC(O)(O)O)c1ccccc1.
What is the InChIKey of 2,2,2-trihydroxyethyl benzoate?
The InChIKey is DGLDQZNINCLRAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O5/c10-8(14-6-9(11,12)13)7-4-2-1-3-5-7/h1-5,11-13H,6H2.
What are the key properties of 2,2,2-trihydroxyethyl benzoate?
2,2,2-trihydroxyethyl benzoate has a molecular weight of 198.17 g/mol, XLogP of -0.53, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trihydroxyethyl benzoate is sourced from PubChem (CID 150026963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).