methyl 3-methoxy-3-methyl-2-[2-(2-methylphenyl)acetyl]oxybutanoate

C16H22O5 — CID 11426398

IUPACmethyl 3-methoxy-3-methyl-2-[2-(2-methylphenyl)acetyl]oxybutanoate
SMILESCOC(=O)C(OC(=O)Cc1ccccc1C)C(C)(C)OC
InChIInChI=1S/C16H22O5/c1-11-8-6-7-9-12(11)10-13(17)21-14(15(18)19-4)16(2,3)20-5/h6-9,14H,10H2,1-5H3
InChIKeyLBSGLLIPQIFQJU-UHFFFAOYSA-N
MW294.35 g/mol
LogP2.05
Rot. Bonds6

About methyl 3-methoxy-3-methyl-2-[2-(2-methylphenyl)acetyl]oxybutanoate

methyl 3-methoxy-3-methyl-2-[2-(2-methylphenyl)acetyl]oxybutanoate (PubChem CID 11426398) has the molecular formula C16H22O5 and a molecular weight of 294.35 g/mol. Its IUPAC name is methyl 3-methoxy-3-methyl-2-[2-(2-methylphenyl)acetyl]oxybutanoate.

Molecular Properties

Compound Namemethyl 3-methoxy-3-methyl-2-[2-(2-methylphenyl)acetyl]oxybutanoate
PubChem CID11426398
Molecular FormulaC16H22O5
Molecular Weight294.35 g/mol
Exact Mass294.15
IUPAC Namemethyl 3-methoxy-3-methyl-2-[2-(2-methylphenyl)acetyl]oxybutanoate
SMILESCOC(=O)C(OC(=O)Cc1ccccc1C)C(C)(C)OC
InChIInChI=1S/C16H22O5/c1-11-8-6-7-9-12(11)10-13(17)21-14(15(18)19-4)16(2,3)20-5/h6-9,14H,10H2,1-5H3
InChIKeyLBSGLLIPQIFQJU-UHFFFAOYSA-N
XLogP2.05
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 3-methoxy-3-methyl-2-[2-(2-methylphenyl)acetyl]oxybutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 3-methoxy-3-methyl-2-[2-(2-methylphenyl)acetyl]oxybutanoate?
The IUPAC name of methyl 3-methoxy-3-methyl-2-[2-(2-methylphenyl)acetyl]oxybutanoate (CID 11426398) is methyl 3-methoxy-3-methyl-2-[2-(2-methylphenyl)acetyl]oxybutanoate.
What is the SMILES notation for methyl 3-methoxy-3-methyl-2-[2-(2-methylphenyl)acetyl]oxybutanoate?
The canonical SMILES for methyl 3-methoxy-3-methyl-2-[2-(2-methylphenyl)acetyl]oxybutanoate is COC(=O)C(OC(=O)Cc1ccccc1C)C(C)(C)OC.
What is the InChIKey of methyl 3-methoxy-3-methyl-2-[2-(2-methylphenyl)acetyl]oxybutanoate?
The InChIKey is LBSGLLIPQIFQJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O5/c1-11-8-6-7-9-12(11)10-13(17)21-14(15(18)19-4)16(2,3)20-5/h6-9,14H,10H2,1-5H3.
What are the key properties of methyl 3-methoxy-3-methyl-2-[2-(2-methylphenyl)acetyl]oxybutanoate?
methyl 3-methoxy-3-methyl-2-[2-(2-methylphenyl)acetyl]oxybutanoate has a molecular weight of 294.35 g/mol, XLogP of 2.05, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methoxy-3-methyl-2-[2-(2-methylphenyl)acetyl]oxybutanoate is sourced from PubChem (CID 11426398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).