methyl 3-(2-methylphenyl)-3-oxopropanoate;1-phenylpropan-1-one

C20H22O4 — CID 160854599

IUPACmethyl 3-(2-methylphenyl)-3-oxopropanoate;1-phenylpropan-1-one
SMILESCCC(=O)c1ccccc1.COC(=O)CC(=O)c1ccccc1C
InChIInChI=1S/C11H12O3.C9H10O/c1-8-5-3-4-6-9(8)10(12)7-11(13)14-2;1-2-9(10)8-6-4-3-5-7-8/h3-6H,7H2,1-2H3;3-7H,2H2,1H3
InChIKeySJRWRDOOTUNHKP-UHFFFAOYSA-N
MW326.39 g/mol
LogP4.02
Rot. Bonds5

About methyl 3-(2-methylphenyl)-3-oxopropanoate;1-phenylpropan-1-one

methyl 3-(2-methylphenyl)-3-oxopropanoate;1-phenylpropan-1-one (PubChem CID 160854599) has the molecular formula C20H22O4 and a molecular weight of 326.39 g/mol. Its IUPAC name is methyl 3-(2-methylphenyl)-3-oxopropanoate;1-phenylpropan-1-one.

Molecular Properties

Compound Namemethyl 3-(2-methylphenyl)-3-oxopropanoate;1-phenylpropan-1-one
PubChem CID160854599
Molecular FormulaC20H22O4
Molecular Weight326.39 g/mol
Exact Mass326.15
IUPAC Namemethyl 3-(2-methylphenyl)-3-oxopropanoate;1-phenylpropan-1-one
SMILESCCC(=O)c1ccccc1.COC(=O)CC(=O)c1ccccc1C
InChIInChI=1S/C11H12O3.C9H10O/c1-8-5-3-4-6-9(8)10(12)7-11(13)14-2;1-2-9(10)8-6-4-3-5-7-8/h3-6H,7H2,1-2H3;3-7H,2H2,1H3
InChIKeySJRWRDOOTUNHKP-UHFFFAOYSA-N
XLogP4.02
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.39
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(2-methylphenyl)-phenylmethanone;1-phenylpropan-1-one
CID 175125540
1-phenyl(111C)propan-1-one
CID 11159350
1-phenylpropan-1-one;zirconium
CID 173295106
methane;1-phenylpropan-1-one
CID 67638055
N,N-dimethylmethanamine;1-phenylpropan-1-one
CID 174454319
(3-oxo-3-phenylpropanoyl) 3-oxo-3-phenylpropanoate
CID 87499200
methyl 3-(2-iodophenyl)-3-oxopropanoate
CID 2759370
CID 6332799
CID 6332799
anisole;1-phenylpropan-1-one;propan-2-one
CID 174786879
methyl 3-[4-[(2-methylbenzoyl)amino]anilino]-3-oxopropanoate
CID 28638140
ethyl 4-(2-methylphenyl)-4-oxobutanoate
CID 24727317
2-methyl-N-[(Z)-1-phenylpropylideneamino]benzamide
CID 5391962

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-methylphenyl)-3-oxopropanoate;1-phenylpropan-1-one?
The IUPAC name of methyl 3-(2-methylphenyl)-3-oxopropanoate;1-phenylpropan-1-one (CID 160854599) is methyl 3-(2-methylphenyl)-3-oxopropanoate;1-phenylpropan-1-one.
What is the SMILES notation for methyl 3-(2-methylphenyl)-3-oxopropanoate;1-phenylpropan-1-one?
The canonical SMILES for methyl 3-(2-methylphenyl)-3-oxopropanoate;1-phenylpropan-1-one is CCC(=O)c1ccccc1.COC(=O)CC(=O)c1ccccc1C.
What is the InChIKey of methyl 3-(2-methylphenyl)-3-oxopropanoate;1-phenylpropan-1-one?
The InChIKey is SJRWRDOOTUNHKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O3.C9H10O/c1-8-5-3-4-6-9(8)10(12)7-11(13)14-2;1-2-9(10)8-6-4-3-5-7-8/h3-6H,7H2,1-2H3;3-7H,2H2,1H3.
What are the key properties of methyl 3-(2-methylphenyl)-3-oxopropanoate;1-phenylpropan-1-one?
methyl 3-(2-methylphenyl)-3-oxopropanoate;1-phenylpropan-1-one has a molecular weight of 326.39 g/mol, XLogP of 4.02, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-methylphenyl)-3-oxopropanoate;1-phenylpropan-1-one is sourced from PubChem (CID 160854599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).