(1-hydroxy-2-methyl-2-phenylpropyl) acetate

C12H16O3 — CID 22355072

IUPAC(1-hydroxy-2-methyl-2-phenylpropyl) acetate
SMILESCC(=O)OC(O)C(C)(C)c1ccccc1
InChIInChI=1S/C12H16O3/c1-9(13)15-11(14)12(2,3)10-7-5-4-6-8-10/h4-8,11,14H,1-3H3
InChIKeyPWGVQXVVGQDNNW-UHFFFAOYSA-N
MW208.26 g/mol
LogP1.85
Rot. Bonds3

About (1-hydroxy-2-methyl-2-phenylpropyl) acetate

(1-hydroxy-2-methyl-2-phenylpropyl) acetate (PubChem CID 22355072) has the molecular formula C12H16O3 and a molecular weight of 208.26 g/mol. Its IUPAC name is (1-hydroxy-2-methyl-2-phenylpropyl) acetate.

Molecular Properties

Compound Name(1-hydroxy-2-methyl-2-phenylpropyl) acetate
PubChem CID22355072
Molecular FormulaC12H16O3
Molecular Weight208.26 g/mol
Exact Mass208.11
IUPAC Name(1-hydroxy-2-methyl-2-phenylpropyl) acetate
SMILESCC(=O)OC(O)C(C)(C)c1ccccc1
InChIInChI=1S/C12H16O3/c1-9(13)15-11(14)12(2,3)10-7-5-4-6-8-10/h4-8,11,14H,1-3H3
InChIKeyPWGVQXVVGQDNNW-UHFFFAOYSA-N
XLogP1.85
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1-hydroxy-2-methyl-2-phenylpropyl) acetate 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

(3S)-3-amino-4-methyl-4-phenylpentan-2-one
CID 138709724
(1-acetyloxy-1-phenylethyl) acetate
CID 11586599
2,4-dimethyl-4-phenylpent-1-en-3-ol
CID 115817266
(3-acetyloxy-2,3-diphenylbutan-2-yl) acetate
CID 135011938
(4-methyl-4-phenylhexan-3-yl) acetate
CID 175239854
[(3S,4S)-4-hydroxy-4-phenylpent-1-en-3-yl] acetate
CID 101235897
1,1,1-triphenylbut-3-yn-2-yl acetate
CID 101488168
(2R)-2-amino-2-phenylpropanoyl chloride
CID 141365713
2,4-dimethyl-2-phenyl(313C)pentan-3-ol
CID 12036606
[(1S)-1-cyano-1-phenylethyl] acetate
CID 13433573
[2-(tert-butylamino)-1-phenylethyl] acetate
CID 174893597
[(2S,3S)-3-methyl-4-oxo-2-phenylpentan-2-yl] acetate
CID 134546197

Frequently Asked Questions

What is the IUPAC name of (1-hydroxy-2-methyl-2-phenylpropyl) acetate?
The IUPAC name of (1-hydroxy-2-methyl-2-phenylpropyl) acetate (CID 22355072) is (1-hydroxy-2-methyl-2-phenylpropyl) acetate.
What is the SMILES notation for (1-hydroxy-2-methyl-2-phenylpropyl) acetate?
The canonical SMILES for (1-hydroxy-2-methyl-2-phenylpropyl) acetate is CC(=O)OC(O)C(C)(C)c1ccccc1.
What is the InChIKey of (1-hydroxy-2-methyl-2-phenylpropyl) acetate?
The InChIKey is PWGVQXVVGQDNNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O3/c1-9(13)15-11(14)12(2,3)10-7-5-4-6-8-10/h4-8,11,14H,1-3H3.
What are the key properties of (1-hydroxy-2-methyl-2-phenylpropyl) acetate?
(1-hydroxy-2-methyl-2-phenylpropyl) acetate has a molecular weight of 208.26 g/mol, XLogP of 1.85, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-hydroxy-2-methyl-2-phenylpropyl) acetate is sourced from PubChem (CID 22355072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).