phenyl 3-hydroxy-2-(hydroxymethyl)-2-methylbutanoate

C12H16O4 — CID 174943940

IUPACphenyl 3-hydroxy-2-(hydroxymethyl)-2-methylbutanoate
SMILESCC(O)C(C)(CO)C(=O)Oc1ccccc1
InChIInChI=1S/C12H16O4/c1-9(14)12(2,8-13)11(15)16-10-6-4-3-5-7-10/h3-7,9,13-14H,8H2,1-2H3
InChIKeyHDEQZPURBFOXBP-UHFFFAOYSA-N
MW224.26 g/mol
LogP0.97
Rot. Bonds4

About phenyl 3-hydroxy-2-(hydroxymethyl)-2-methylbutanoate

phenyl 3-hydroxy-2-(hydroxymethyl)-2-methylbutanoate (PubChem CID 174943940) has the molecular formula C12H16O4 and a molecular weight of 224.26 g/mol. Its IUPAC name is phenyl 3-hydroxy-2-(hydroxymethyl)-2-methylbutanoate.

Molecular Properties

Compound Namephenyl 3-hydroxy-2-(hydroxymethyl)-2-methylbutanoate
PubChem CID174943940
Molecular FormulaC12H16O4
Molecular Weight224.26 g/mol
Exact Mass224.10
IUPAC Namephenyl 3-hydroxy-2-(hydroxymethyl)-2-methylbutanoate
SMILESCC(O)C(C)(CO)C(=O)Oc1ccccc1
InChIInChI=1S/C12H16O4/c1-9(14)12(2,8-13)11(15)16-10-6-4-3-5-7-10/h3-7,9,13-14H,8H2,1-2H3
InChIKeyHDEQZPURBFOXBP-UHFFFAOYSA-N
XLogP0.97
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze phenyl 3-hydroxy-2-(hydroxymethyl)-2-methylbutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

phenyl 2-ethyl-2,3,4,4-tetramethylhexanoate
CID 54311201
phenyl 2,2,4-trimethyl-3-oxopentanoate
CID 11310865
phenyl 2-amino-2-methylpropanoate
CID 22002021
phenyl (2R)-2-amino-2-phenylpropanoate
CID 142678159
carbonochloridic acid;phenyl 2,2-dimethylpropanoate
CID 174754992
phenyl 3-hydroxybutanoate
CID 15128113
phenyl N-(1-hydroxy-2-phenylpropan-2-yl)carbamate
CID 105059186
diphenyl 2-methyl-2-methylsulfonylpropanedioate
CID 44634248
phenyl 2-chloro-3-hydroxy-2-methyl-3-phenylbutanoate
CID 10638257
phenyl (2S,3R)-2-acetyl-2-hydroxy-3-methylpent-4-enoate
CID 71606329
phenyl 2-amino-2,2-diphenylacetate
CID 142678162
diphenyl benzene-1,2-dicarboxylate;trihydroxy(methyl)phosphanium
CID 158752634

Frequently Asked Questions

What is the IUPAC name of phenyl 3-hydroxy-2-(hydroxymethyl)-2-methylbutanoate?
The IUPAC name of phenyl 3-hydroxy-2-(hydroxymethyl)-2-methylbutanoate (CID 174943940) is phenyl 3-hydroxy-2-(hydroxymethyl)-2-methylbutanoate.
What is the SMILES notation for phenyl 3-hydroxy-2-(hydroxymethyl)-2-methylbutanoate?
The canonical SMILES for phenyl 3-hydroxy-2-(hydroxymethyl)-2-methylbutanoate is CC(O)C(C)(CO)C(=O)Oc1ccccc1.
What is the InChIKey of phenyl 3-hydroxy-2-(hydroxymethyl)-2-methylbutanoate?
The InChIKey is HDEQZPURBFOXBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O4/c1-9(14)12(2,8-13)11(15)16-10-6-4-3-5-7-10/h3-7,9,13-14H,8H2,1-2H3.
What are the key properties of phenyl 3-hydroxy-2-(hydroxymethyl)-2-methylbutanoate?
phenyl 3-hydroxy-2-(hydroxymethyl)-2-methylbutanoate has a molecular weight of 224.26 g/mol, XLogP of 0.97, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 3-hydroxy-2-(hydroxymethyl)-2-methylbutanoate is sourced from PubChem (CID 174943940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).