methyl 4-(4-methoxy-2,3,6-trimethylphenyl)-4-oxobutanoate

C15H20O4 — CID 82552645

IUPACmethyl 4-(4-methoxy-2,3,6-trimethylphenyl)-4-oxobutanoate
SMILESCOC(=O)CCC(=O)c1c(C)cc(OC)c(C)c1C
InChIInChI=1S/C15H20O4/c1-9-8-13(18-4)10(2)11(3)15(9)12(16)6-7-14(17)19-5/h8H,6-7H2,1-5H3
InChIKeyCHSVJFBFTRNQMF-UHFFFAOYSA-N
MW264.32 g/mol
LogP2.76
Rot. Bonds5

About methyl 4-(4-methoxy-2,3,6-trimethylphenyl)-4-oxobutanoate

methyl 4-(4-methoxy-2,3,6-trimethylphenyl)-4-oxobutanoate (PubChem CID 82552645) has the molecular formula C15H20O4 and a molecular weight of 264.32 g/mol. Its IUPAC name is methyl 4-(4-methoxy-2,3,6-trimethylphenyl)-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-(4-methoxy-2,3,6-trimethylphenyl)-4-oxobutanoate
PubChem CID82552645
Molecular FormulaC15H20O4
Molecular Weight264.32 g/mol
Exact Mass264.14
IUPAC Namemethyl 4-(4-methoxy-2,3,6-trimethylphenyl)-4-oxobutanoate
SMILESCOC(=O)CCC(=O)c1c(C)cc(OC)c(C)c1C
InChIInChI=1S/C15H20O4/c1-9-8-13(18-4)10(2)11(3)15(9)12(16)6-7-14(17)19-5/h8H,6-7H2,1-5H3
InChIKeyCHSVJFBFTRNQMF-UHFFFAOYSA-N
XLogP2.76
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 4-(4-methoxy-2,3,6-trimethylphenyl)-4-oxobutanoate with MolForge

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

Launch Full Analysis

Related Compounds

methyl 4-(4-ethoxy-2,3,6-trimethylphenyl)-4-oxobutanoate
CID 82552629
1-(4-methoxy-2,3,6-trimethylphenyl)-2-sulfanylethanone
CID 116829931
methyl 4-(4,5-dimethoxy-2-methylphenyl)-4-oxobutanoate
CID 116919180
methyl 4-(4-bromo-2,6-dimethylphenyl)-4-oxobutanoate
CID 146011126
3-amino-2-hydroxy-1-(4-methoxy-2,3,6-trimethylphenyl)propan-1-one
CID 116826679
methyl 3-(2,5-dimethoxy-3,4-dimethylphenyl)propanoate
CID 116927465
4-methoxy-N',N',2,3,6-pentamethylbenzohydrazide
CID 116848027
1-(2,5-dimethoxy-3,6-dimethylphenyl)-2-(methylamino)ethanone
CID 117347100
1-(4-methoxy-2-methylnaphthalen-1-yl)butan-1-one
CID 154120780
methyl 4-oxo-4-(2,4,6-trihydroxyphenyl)butanoate
CID 96710199
methyl 4-(2-methoxy-4,5-dimethylphenyl)butanoate
CID 82350341
methyl 4-amino-5-hydroxy-5-(2-methoxy-4,5-dimethylphenyl)pentanoate
CID 82350031

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-methoxy-2,3,6-trimethylphenyl)-4-oxobutanoate?
The IUPAC name of methyl 4-(4-methoxy-2,3,6-trimethylphenyl)-4-oxobutanoate (CID 82552645) is methyl 4-(4-methoxy-2,3,6-trimethylphenyl)-4-oxobutanoate.
What is the SMILES notation for methyl 4-(4-methoxy-2,3,6-trimethylphenyl)-4-oxobutanoate?
The canonical SMILES for methyl 4-(4-methoxy-2,3,6-trimethylphenyl)-4-oxobutanoate is COC(=O)CCC(=O)c1c(C)cc(OC)c(C)c1C.
What is the InChIKey of methyl 4-(4-methoxy-2,3,6-trimethylphenyl)-4-oxobutanoate?
The InChIKey is CHSVJFBFTRNQMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O4/c1-9-8-13(18-4)10(2)11(3)15(9)12(16)6-7-14(17)19-5/h8H,6-7H2,1-5H3.
What are the key properties of methyl 4-(4-methoxy-2,3,6-trimethylphenyl)-4-oxobutanoate?
methyl 4-(4-methoxy-2,3,6-trimethylphenyl)-4-oxobutanoate has a molecular weight of 264.32 g/mol, XLogP of 2.76, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-methoxy-2,3,6-trimethylphenyl)-4-oxobutanoate is sourced from PubChem (CID 82552645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).