methyl 2,2-dimethoxy-2-(3-methylphenyl)acetate

C12H16O4 — CID 59382405

IUPACmethyl 2,2-dimethoxy-2-(3-methylphenyl)acetate
SMILESCOC(=O)C(OC)(OC)c1cccc(C)c1
InChIInChI=1S/C12H16O4/c1-9-6-5-7-10(8-9)12(15-3,16-4)11(13)14-2/h5-8H,1-4H3
InChIKeyFZVAUWMXKRSNDD-UHFFFAOYSA-N
MW224.26 g/mol
LogP1.61
Rot. Bonds4

About methyl 2,2-dimethoxy-2-(3-methylphenyl)acetate

methyl 2,2-dimethoxy-2-(3-methylphenyl)acetate (PubChem CID 59382405) has the molecular formula C12H16O4 and a molecular weight of 224.26 g/mol. Its IUPAC name is methyl 2,2-dimethoxy-2-(3-methylphenyl)acetate.

Molecular Properties

Compound Namemethyl 2,2-dimethoxy-2-(3-methylphenyl)acetate
PubChem CID59382405
Molecular FormulaC12H16O4
Molecular Weight224.26 g/mol
Exact Mass224.10
IUPAC Namemethyl 2,2-dimethoxy-2-(3-methylphenyl)acetate
SMILESCOC(=O)C(OC)(OC)c1cccc(C)c1
InChIInChI=1S/C12H16O4/c1-9-6-5-7-10(8-9)12(15-3,16-4)11(13)14-2/h5-8H,1-4H3
InChIKeyFZVAUWMXKRSNDD-UHFFFAOYSA-N
XLogP1.61
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (2R)-2-hydroxy-2-(3-methylphenyl)propanoate
CID 56926601
methyl 2-bromo-2-(3-methylphenyl)propanoate
CID 146186295
methyl (2R)-2-hydroxy-2-(3-methylphenyl)-4-oxopentanoate
CID 102590001
methyl 4-[2-methyl-2-(3-methylphenyl)propanoyl]benzoate
CID 175175278
methyl 4-bromo-2-methyl-2-(3-methylphenyl)butanoate
CID 171077022
ethyl 2-(ethylamino)-2-(3-methylphenyl)propanoate
CID 61309873
[3-acetyloxy-2,3-bis(3-methylphenyl)butan-2-yl] acetate
CID 139891616
methyl 7-hydroxy-2,6,6-trimethyl-2-(3-methylphenyl)heptanoate
CID 171078360
ethyl 2,2-difluoro-3-hydroxy-3-(3-methylphenyl)butanoate
CID 55071366
ethynyl 2-methyl-2-(3-methylphenyl)propanoate
CID 20820081
methyl 2-(aminomethyl)-5-methoxy-2-(3-methylphenyl)pentanoate
CID 106509400
ethane;methyl 2,7,7-trimethyl-2-(3-methylphenyl)-8-oxooctanoate
CID 171079802

Frequently Asked Questions

What is the IUPAC name of methyl 2,2-dimethoxy-2-(3-methylphenyl)acetate?
The IUPAC name of methyl 2,2-dimethoxy-2-(3-methylphenyl)acetate (CID 59382405) is methyl 2,2-dimethoxy-2-(3-methylphenyl)acetate.
What is the SMILES notation for methyl 2,2-dimethoxy-2-(3-methylphenyl)acetate?
The canonical SMILES for methyl 2,2-dimethoxy-2-(3-methylphenyl)acetate is COC(=O)C(OC)(OC)c1cccc(C)c1.
What is the InChIKey of methyl 2,2-dimethoxy-2-(3-methylphenyl)acetate?
The InChIKey is FZVAUWMXKRSNDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O4/c1-9-6-5-7-10(8-9)12(15-3,16-4)11(13)14-2/h5-8H,1-4H3.
What are the key properties of methyl 2,2-dimethoxy-2-(3-methylphenyl)acetate?
methyl 2,2-dimethoxy-2-(3-methylphenyl)acetate has a molecular weight of 224.26 g/mol, XLogP of 1.61, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,2-dimethoxy-2-(3-methylphenyl)acetate is sourced from PubChem (CID 59382405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).