benzyl 2,2,4-trihydroxybutanoate

C11H14O5 — CID 91308618

IUPACbenzyl 2,2,4-trihydroxybutanoate
SMILESO=C(OCc1ccccc1)C(O)(O)CCO
InChIInChI=1S/C11H14O5/c12-7-6-11(14,15)10(13)16-8-9-4-2-1-3-5-9/h1-5,12,14-15H,6-8H2
InChIKeyRPVGCOOHOKTZQH-UHFFFAOYSA-N
MW226.23 g/mol
LogP-0.21
Rot. Bonds5

About benzyl 2,2,4-trihydroxybutanoate

benzyl 2,2,4-trihydroxybutanoate (PubChem CID 91308618) has the molecular formula C11H14O5 and a molecular weight of 226.23 g/mol. Its IUPAC name is benzyl 2,2,4-trihydroxybutanoate.

Molecular Properties

Compound Namebenzyl 2,2,4-trihydroxybutanoate
PubChem CID91308618
Molecular FormulaC11H14O5
Molecular Weight226.23 g/mol
Exact Mass226.08
IUPAC Namebenzyl 2,2,4-trihydroxybutanoate
SMILESO=C(OCc1ccccc1)C(O)(O)CCO
InChIInChI=1S/C11H14O5/c12-7-6-11(14,15)10(13)16-8-9-4-2-1-3-5-9/h1-5,12,14-15H,6-8H2
InChIKeyRPVGCOOHOKTZQH-UHFFFAOYSA-N
XLogP-0.21
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.23
LogP ≤ 5-0.21
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

benzyl 2-amino-2-hydroxypropanoate
CID 67630480
benzyl 3-hydroxy-2,3-dimethyl-2-silylbutanoate
CID 174747331
benzyl (2S)-2-hydroxy-2-phenylbutanoate
CID 155930279
benzyl 4-amino-2,2-dimethyl-4-oxobutanoate
CID 66875161
5-O-benzyl 1-O-(2-hydroxyethyl) 2,2,4,4-tetramethylpentanedioate
CID 146490223
acetic acid;benzyl 2,2,2-trifluoroacetate
CID 157158802
(2S)-2-(dimethylamino)-2-methyl-3-oxo-3-phenylmethoxypropanoic acid
CID 67327544
benzyl 2-amino-2-methylpentanoate
CID 61276990
3-O-benzyl 1-O-tert-butyl 2-amino-2-(3-hydroxypropyl)propanedioate
CID 175248358
benzyl 2-hydroxyethyl carbonate
CID 139815197
benzyl 7-hydroxy-2,2-dimethyl-3-oxoheptanoate
CID 10265564
benzyl 2,2,3,3-tetrafluoro-3-phenylpropanoate
CID 118000580

Frequently Asked Questions

What is the IUPAC name of benzyl 2,2,4-trihydroxybutanoate?
The IUPAC name of benzyl 2,2,4-trihydroxybutanoate (CID 91308618) is benzyl 2,2,4-trihydroxybutanoate.
What is the SMILES notation for benzyl 2,2,4-trihydroxybutanoate?
The canonical SMILES for benzyl 2,2,4-trihydroxybutanoate is O=C(OCc1ccccc1)C(O)(O)CCO.
What is the InChIKey of benzyl 2,2,4-trihydroxybutanoate?
The InChIKey is RPVGCOOHOKTZQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O5/c12-7-6-11(14,15)10(13)16-8-9-4-2-1-3-5-9/h1-5,12,14-15H,6-8H2.
What are the key properties of benzyl 2,2,4-trihydroxybutanoate?
benzyl 2,2,4-trihydroxybutanoate has a molecular weight of 226.23 g/mol, XLogP of -0.21, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2,2,4-trihydroxybutanoate is sourced from PubChem (CID 91308618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).