3,3-dimethoxy-2-methyl-1-phenylpropan-1-one

C12H16O3 — CID 12709072

IUPAC3,3-dimethoxy-2-methyl-1-phenylpropan-1-one
SMILESCOC(OC)C(C)C(=O)c1ccccc1
InChIInChI=1S/C12H16O3/c1-9(12(14-2)15-3)11(13)10-7-5-4-6-8-10/h4-9,12H,1-3H3
InChIKeyPDXMXWBENBNZNI-UHFFFAOYSA-N
MW208.26 g/mol
LogP2.12
Rot. Bonds5

About 3,3-dimethoxy-2-methyl-1-phenylpropan-1-one

3,3-dimethoxy-2-methyl-1-phenylpropan-1-one (PubChem CID 12709072) has the molecular formula C12H16O3 and a molecular weight of 208.26 g/mol. Its IUPAC name is 3,3-dimethoxy-2-methyl-1-phenylpropan-1-one.

Molecular Properties

Compound Name3,3-dimethoxy-2-methyl-1-phenylpropan-1-one
PubChem CID12709072
Molecular FormulaC12H16O3
Molecular Weight208.26 g/mol
Exact Mass208.11
IUPAC Name3,3-dimethoxy-2-methyl-1-phenylpropan-1-one
SMILESCOC(OC)C(C)C(=O)c1ccccc1
InChIInChI=1S/C12H16O3/c1-9(12(14-2)15-3)11(13)10-7-5-4-6-8-10/h4-9,12H,1-3H3
InChIKeyPDXMXWBENBNZNI-UHFFFAOYSA-N
XLogP2.12
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 52.12
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-(dimethoxymethyl)-1,3-diphenylpropane-1,3-dione
CID 641430
4-methoxy-2,3-dimethyl-1-phenylbutan-1-one
CID 104845056
(2R,3R)-2-amino-3-methoxy-1-phenylbutan-1-one
CID 99867988
1,1-dimethoxypropan-2-yl benzoate
CID 163440467
2-dimethoxyphosphoryl-2-methoxy-1-phenylethanone
CID 166442123
(2S)-2-dimethoxyphosphoryl-2-methoxy-1-phenylethanone
CID 125471761
methyl (2R,3S)-2-anilino-3-methyl-4-oxo-4-phenylbutanoate
CID 162406484
3-hydroxy-2,4,4-trimethyl-1-phenylpentan-1-one
CID 13023589
2,3-dimethoxy-1-phenylpropan-1-one
CID 90073170
3,4-dihydroxy-2-methyl-1-phenylbutan-1-one
CID 53424893
(2R,3R)-2-bromo-3-methoxy-4-methyl-1-phenylpentan-1-one
CID 164683734
dimethyl (1-oxo-1-phenylpropan-2-yl) phosphate
CID 132992304

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethoxy-2-methyl-1-phenylpropan-1-one?
The IUPAC name of 3,3-dimethoxy-2-methyl-1-phenylpropan-1-one (CID 12709072) is 3,3-dimethoxy-2-methyl-1-phenylpropan-1-one.
What is the SMILES notation for 3,3-dimethoxy-2-methyl-1-phenylpropan-1-one?
The canonical SMILES for 3,3-dimethoxy-2-methyl-1-phenylpropan-1-one is COC(OC)C(C)C(=O)c1ccccc1.
What is the InChIKey of 3,3-dimethoxy-2-methyl-1-phenylpropan-1-one?
The InChIKey is PDXMXWBENBNZNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O3/c1-9(12(14-2)15-3)11(13)10-7-5-4-6-8-10/h4-9,12H,1-3H3.
What are the key properties of 3,3-dimethoxy-2-methyl-1-phenylpropan-1-one?
3,3-dimethoxy-2-methyl-1-phenylpropan-1-one has a molecular weight of 208.26 g/mol, XLogP of 2.12, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethoxy-2-methyl-1-phenylpropan-1-one is sourced from PubChem (CID 12709072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).