(2-methyl-1-oxo-1-phenylpropan-2-yl)oxymethyl acetate

C13H16O4 — CID 20547340

IUPAC(2-methyl-1-oxo-1-phenylpropan-2-yl)oxymethyl acetate
SMILESCC(=O)OCOC(C)(C)C(=O)c1ccccc1
InChIInChI=1S/C13H16O4/c1-10(14)16-9-17-13(2,3)12(15)11-7-5-4-6-8-11/h4-8H,9H2,1-3H3
InChIKeyPKBYXQSIPOAMPN-UHFFFAOYSA-N
MW236.27 g/mol
LogP2.19
Rot. Bonds5

About (2-methyl-1-oxo-1-phenylpropan-2-yl)oxymethyl acetate

(2-methyl-1-oxo-1-phenylpropan-2-yl)oxymethyl acetate (PubChem CID 20547340) has the molecular formula C13H16O4 and a molecular weight of 236.27 g/mol. Its IUPAC name is (2-methyl-1-oxo-1-phenylpropan-2-yl)oxymethyl acetate.

Molecular Properties

Compound Name(2-methyl-1-oxo-1-phenylpropan-2-yl)oxymethyl acetate
PubChem CID20547340
Molecular FormulaC13H16O4
Molecular Weight236.27 g/mol
Exact Mass236.10
IUPAC Name(2-methyl-1-oxo-1-phenylpropan-2-yl)oxymethyl acetate
SMILESCC(=O)OCOC(C)(C)C(=O)c1ccccc1
InChIInChI=1S/C13H16O4/c1-10(14)16-9-17-13(2,3)12(15)11-7-5-4-6-8-11/h4-8H,9H2,1-3H3
InChIKeyPKBYXQSIPOAMPN-UHFFFAOYSA-N
XLogP2.19
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2-methyl-1-oxo-1-phenylpropan-2-yl)oxymethyl 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

methoxymethyl acetate;1-phenylethanone
CID 91080565
[(E)-4,4-dimethyl-3-phenylpent-2-enyl] acetate
CID 11368271
2,2-dimethyl-1,3-diphenylpropan-1-one
CID 12892486
2-ethoxy-2-methyl-1-phenylbutan-1-one
CID 116746857
[(Z)-2,3-dihydroxy-3-phenylprop-2-enyl] acetate
CID 70189068
diphenylmethanimine;ethyl acetate
CID 174383582
acetyloxymethyl 2-phenylacetate
CID 121486345
ethyl (2S)-2-bromo-2-methyl-3-oxo-3-phenylpropanoate
CID 101364316
benzoic acid;butyl acetate
CID 67420594
2-[dimethyl(phenyl)silyl]oxy-2-methyl-1-phenylpropan-1-one
CID 22163374
ethyl (2S)-2-hydroxy-2-methyl-3-oxo-3-phenylpropanoate
CID 131869499
2-hydroxy-2-methyl-1-phenylpropan-1-one;sulfane
CID 70599278

Frequently Asked Questions

What is the IUPAC name of (2-methyl-1-oxo-1-phenylpropan-2-yl)oxymethyl acetate?
The IUPAC name of (2-methyl-1-oxo-1-phenylpropan-2-yl)oxymethyl acetate (CID 20547340) is (2-methyl-1-oxo-1-phenylpropan-2-yl)oxymethyl acetate.
What is the SMILES notation for (2-methyl-1-oxo-1-phenylpropan-2-yl)oxymethyl acetate?
The canonical SMILES for (2-methyl-1-oxo-1-phenylpropan-2-yl)oxymethyl acetate is CC(=O)OCOC(C)(C)C(=O)c1ccccc1.
What is the InChIKey of (2-methyl-1-oxo-1-phenylpropan-2-yl)oxymethyl acetate?
The InChIKey is PKBYXQSIPOAMPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O4/c1-10(14)16-9-17-13(2,3)12(15)11-7-5-4-6-8-11/h4-8H,9H2,1-3H3.
What are the key properties of (2-methyl-1-oxo-1-phenylpropan-2-yl)oxymethyl acetate?
(2-methyl-1-oxo-1-phenylpropan-2-yl)oxymethyl acetate has a molecular weight of 236.27 g/mol, XLogP of 2.19, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-1-oxo-1-phenylpropan-2-yl)oxymethyl acetate is sourced from PubChem (CID 20547340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).