(2-methyl-3-oxo-1-phenylpropyl) acetate

C12H14O3 — CID 122223707

IUPAC(2-methyl-3-oxo-1-phenylpropyl) acetate
SMILESCC(=O)OC(c1ccccc1)C(C)C=O
InChIInChI=1S/C12H14O3/c1-9(8-13)12(15-10(2)14)11-6-4-3-5-7-11/h3-9,12H,1-2H3
InChIKeyLIPJTCXYFVOADX-UHFFFAOYSA-N
MW206.24 g/mol
LogP2.13
Rot. Bonds4

About (2-methyl-3-oxo-1-phenylpropyl) acetate

(2-methyl-3-oxo-1-phenylpropyl) acetate (PubChem CID 122223707) has the molecular formula C12H14O3 and a molecular weight of 206.24 g/mol. Its IUPAC name is (2-methyl-3-oxo-1-phenylpropyl) acetate.

Molecular Properties

Compound Name(2-methyl-3-oxo-1-phenylpropyl) acetate
PubChem CID122223707
Molecular FormulaC12H14O3
Molecular Weight206.24 g/mol
Exact Mass206.09
IUPAC Name(2-methyl-3-oxo-1-phenylpropyl) acetate
SMILESCC(=O)OC(c1ccccc1)C(C)C=O
InChIInChI=1S/C12H14O3/c1-9(8-13)12(15-10(2)14)11-6-4-3-5-7-11/h3-9,12H,1-2H3
InChIKeyLIPJTCXYFVOADX-UHFFFAOYSA-N
XLogP2.13
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.24
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2-methyl-3-oxo-1-phenylpropyl) benzoate
CID 122223711
(1-acetyloxy-1-phenylpropan-2-yl)-trimethylazanium
CID 24833445
(2-bromo-1,2-diphenylethyl) acetate
CID 13129278
methyl 3-acetyloxy-2,3-diphenylpropanoate
CID 23262242
(2-methyl-1-phenylpent-4-enyl) acetate
CID 171782588
[(1R)-1-phenylethyl] acetate;[(1S)-1-phenylethyl] acetate
CID 76968517
(2-dimethoxyphosphoryl-1-phenylpropyl) acetate
CID 122399816
[(1S,2S)-2-formyl-3-methyl-1-phenylbutyl] carbamate
CID 174999627
[(1S,2R)-3,3,3-trifluoro-1,2-diphenylpropyl] acetate
CID 164670469
[(1R,2R)-2-acetyloxy-1-cyano-2-phenylethyl] acetate
CID 102481270
(1,4-dioxo-5-phenylhexan-2-yl) acetate
CID 139212766
[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-phenylpropyl] acetate
CID 70164650

Frequently Asked Questions

What is the IUPAC name of (2-methyl-3-oxo-1-phenylpropyl) acetate?
The IUPAC name of (2-methyl-3-oxo-1-phenylpropyl) acetate (CID 122223707) is (2-methyl-3-oxo-1-phenylpropyl) acetate.
What is the SMILES notation for (2-methyl-3-oxo-1-phenylpropyl) acetate?
The canonical SMILES for (2-methyl-3-oxo-1-phenylpropyl) acetate is CC(=O)OC(c1ccccc1)C(C)C=O.
What is the InChIKey of (2-methyl-3-oxo-1-phenylpropyl) acetate?
The InChIKey is LIPJTCXYFVOADX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O3/c1-9(8-13)12(15-10(2)14)11-6-4-3-5-7-11/h3-9,12H,1-2H3.
What are the key properties of (2-methyl-3-oxo-1-phenylpropyl) acetate?
(2-methyl-3-oxo-1-phenylpropyl) acetate has a molecular weight of 206.24 g/mol, XLogP of 2.13, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-3-oxo-1-phenylpropyl) acetate is sourced from PubChem (CID 122223707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).