methyl 3-(2,4,6-trimethylphenyl)hexanoate

C16H24O2 — CID 112508703

IUPACmethyl 3-(2,4,6-trimethylphenyl)hexanoate
SMILESCCCC(CC(=O)OC)c1c(C)cc(C)cc1C
InChIInChI=1S/C16H24O2/c1-6-7-14(10-15(17)18-5)16-12(3)8-11(2)9-13(16)4/h8-9,14H,6-7,10H2,1-5H3
InChIKeyKUOVOQQMWWPPOX-UHFFFAOYSA-N
MW248.37 g/mol
LogP4.06
Rot. Bonds5

About methyl 3-(2,4,6-trimethylphenyl)hexanoate

methyl 3-(2,4,6-trimethylphenyl)hexanoate (PubChem CID 112508703) has the molecular formula C16H24O2 and a molecular weight of 248.37 g/mol. Its IUPAC name is methyl 3-(2,4,6-trimethylphenyl)hexanoate.

Molecular Properties

Compound Namemethyl 3-(2,4,6-trimethylphenyl)hexanoate
PubChem CID112508703
Molecular FormulaC16H24O2
Molecular Weight248.37 g/mol
Exact Mass248.18
IUPAC Namemethyl 3-(2,4,6-trimethylphenyl)hexanoate
SMILESCCCC(CC(=O)OC)c1c(C)cc(C)cc1C
InChIInChI=1S/C16H24O2/c1-6-7-14(10-15(17)18-5)16-12(3)8-11(2)9-13(16)4/h8-9,14H,6-7,10H2,1-5H3
InChIKeyKUOVOQQMWWPPOX-UHFFFAOYSA-N
XLogP4.06
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.37
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze methyl 3-(2,4,6-trimethylphenyl)hexanoate 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 3-amino-4-hydroxy-4-(2,4,6-trimethylphenyl)butanoate
CID 82348930
methyl 4-amino-4-(2,4,6-trimethylphenyl)butanoate
CID 60862319
dimethyl 2-(2,4,6-trimethylphenyl)propanedioate
CID 2786932
methyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(2,4,6-trimethylphenyl)propanoate
CID 170816165
ethyl 2,2-bis(2,4,6-trimethylphenyl)acetate
CID 134847476
methyl 3-hydroxy-4-[(2,4,6-trimethylphenyl)methylamino]butanoate
CID 115123341
methyl 4-(4-fluoro-2,6-dimethylphenyl)-3,4-dihydroxybutanoate
CID 171895424
methyl 3-(methylamino)-4-oxo-4-(2,4,6-trimethylphenyl)butanoate
CID 82348920
methyl 3-(3,5-dimethylphenyl)butanoate
CID 171372815
methyl 2-[amino-(2,4,6-trimethylphenyl)methyl]butanoate
CID 116945983
methyl (3R)-3-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoate
CID 171245774
3-(3,5-dimethyl-2-propoxyphenyl)hexanoic acid
CID 83959167

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2,4,6-trimethylphenyl)hexanoate?
The IUPAC name of methyl 3-(2,4,6-trimethylphenyl)hexanoate (CID 112508703) is methyl 3-(2,4,6-trimethylphenyl)hexanoate.
What is the SMILES notation for methyl 3-(2,4,6-trimethylphenyl)hexanoate?
The canonical SMILES for methyl 3-(2,4,6-trimethylphenyl)hexanoate is CCCC(CC(=O)OC)c1c(C)cc(C)cc1C.
What is the InChIKey of methyl 3-(2,4,6-trimethylphenyl)hexanoate?
The InChIKey is KUOVOQQMWWPPOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O2/c1-6-7-14(10-15(17)18-5)16-12(3)8-11(2)9-13(16)4/h8-9,14H,6-7,10H2,1-5H3.
What are the key properties of methyl 3-(2,4,6-trimethylphenyl)hexanoate?
methyl 3-(2,4,6-trimethylphenyl)hexanoate has a molecular weight of 248.37 g/mol, XLogP of 4.06, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2,4,6-trimethylphenyl)hexanoate is sourced from PubChem (CID 112508703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).