2,2-dimethoxy-1-(2-methylphenyl)propan-1-one

C12H16O3 — CID 175032812

IUPAC2,2-dimethoxy-1-(2-methylphenyl)propan-1-one
SMILESCOC(C)(OC)C(=O)c1ccccc1C
InChIInChI=1S/C12H16O3/c1-9-7-5-6-8-10(9)11(13)12(2,14-3)15-4/h5-8H,1-4H3
InChIKeyXQUAUPLECGABHF-UHFFFAOYSA-N
MW208.26 g/mol
LogP2.19
Rot. Bonds4

About 2,2-dimethoxy-1-(2-methylphenyl)propan-1-one

2,2-dimethoxy-1-(2-methylphenyl)propan-1-one (PubChem CID 175032812) has the molecular formula C12H16O3 and a molecular weight of 208.26 g/mol. Its IUPAC name is 2,2-dimethoxy-1-(2-methylphenyl)propan-1-one.

Molecular Properties

Compound Name2,2-dimethoxy-1-(2-methylphenyl)propan-1-one
PubChem CID175032812
Molecular FormulaC12H16O3
Molecular Weight208.26 g/mol
Exact Mass208.11
IUPAC Name2,2-dimethoxy-1-(2-methylphenyl)propan-1-one
SMILESCOC(C)(OC)C(=O)c1ccccc1C
InChIInChI=1S/C12H16O3/c1-9-7-5-6-8-10(9)11(13)12(2,14-3)15-4/h5-8H,1-4H3
InChIKeyXQUAUPLECGABHF-UHFFFAOYSA-N
XLogP2.19
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-ethyl-2-methoxy-1-(2-methylphenyl)butan-1-one
CID 116747572
ethane;methoxymethane;1-(2-methylphenyl)ethanone
CID 90975384
2,3-dihydroxy-2,3-bis(2-methylbenzoyl)butanedioic acid;(2R,3R)-2,3-dihydroxy-2,3-bis(2-methylbenzoyl)butanedioic acid
CID 175767043
methyl 2-methylbenzoate;1,1,1-trifluoroethane
CID 156877365
ethane;1-(2-methylphenyl)ethanone
CID 91374073
2,3-dihydroxy-2,3-bis(2-methylbenzoyl)butanedioyl dibromide
CID 23513441
carbanide;1-(2-methylphenyl)ethanone;tris(yttrium)
CID 160605653
3,3-dimethyl-1-(2-methylphenyl)butane-1,2-dione
CID 14920001
ethane;methane;methyl 2-methylbenzoate
CID 168902289
2-bromo-2-ethylsulfonyl-1-(2-methylphenyl)propan-1-one
CID 102549894
[2-(2-methylbenzoyl)phenyl]-(2-methylphenyl)methanone
CID 15597717
2,2,2-trideuterio-1-(2-methylphenyl)ethanone
CID 10486909

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethoxy-1-(2-methylphenyl)propan-1-one?
The IUPAC name of 2,2-dimethoxy-1-(2-methylphenyl)propan-1-one (CID 175032812) is 2,2-dimethoxy-1-(2-methylphenyl)propan-1-one.
What is the SMILES notation for 2,2-dimethoxy-1-(2-methylphenyl)propan-1-one?
The canonical SMILES for 2,2-dimethoxy-1-(2-methylphenyl)propan-1-one is COC(C)(OC)C(=O)c1ccccc1C.
What is the InChIKey of 2,2-dimethoxy-1-(2-methylphenyl)propan-1-one?
The InChIKey is XQUAUPLECGABHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O3/c1-9-7-5-6-8-10(9)11(13)12(2,14-3)15-4/h5-8H,1-4H3.
What are the key properties of 2,2-dimethoxy-1-(2-methylphenyl)propan-1-one?
2,2-dimethoxy-1-(2-methylphenyl)propan-1-one has a molecular weight of 208.26 g/mol, XLogP of 2.19, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethoxy-1-(2-methylphenyl)propan-1-one is sourced from PubChem (CID 175032812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).