methyl 2,4,6-tritert-butylbenzoate

C20H32O2 — CID 5059268

IUPACmethyl 2,4,6-tritert-butylbenzoate
SMILESCOC(=O)c1c(C(C)(C)C)cc(C(C)(C)C)cc1C(C)(C)C
InChIInChI=1S/C20H32O2/c1-18(2,3)13-11-14(19(4,5)6)16(17(21)22-10)15(12-13)20(7,8)9/h11-12H,1-10H3
InChIKeySOUJZCHICOPBFR-UHFFFAOYSA-N
MW304.47 g/mol
LogP5.37
Rot. Bonds1

About methyl 2,4,6-tritert-butylbenzoate

methyl 2,4,6-tritert-butylbenzoate (PubChem CID 5059268) has the molecular formula C20H32O2 and a molecular weight of 304.47 g/mol. Its IUPAC name is methyl 2,4,6-tritert-butylbenzoate.

Molecular Properties

Compound Namemethyl 2,4,6-tritert-butylbenzoate
PubChem CID5059268
Molecular FormulaC20H32O2
Molecular Weight304.47 g/mol
Exact Mass304.24
IUPAC Namemethyl 2,4,6-tritert-butylbenzoate
SMILESCOC(=O)c1c(C(C)(C)C)cc(C(C)(C)C)cc1C(C)(C)C
InChIInChI=1S/C20H32O2/c1-18(2,3)13-11-14(19(4,5)6)16(17(21)22-10)15(12-13)20(7,8)9/h11-12H,1-10H3
InChIKeySOUJZCHICOPBFR-UHFFFAOYSA-N
XLogP5.37
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500304.47
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze methyl 2,4,6-tritert-butylbenzoate 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

dimethyl 2,5-ditert-butylbenzene-1,4-dicarboxylate
CID 11833728
N,2,4,6-tetratert-butylbenzamide
CID 18630063
methyl (2R)-2-amino-2-(3,5-ditert-butyl-2-hydroxyphenyl)acetate
CID 171221473
dimethyl 5-tert-butyl-2-hydroxybenzene-1,3-dicarboxylate
CID 170871811
methyl 4-tert-butyl-3-propan-2-ylbenzoate
CID 59300556
3,5-ditert-butylbenzoic acid;methyl 3,5-ditert-butylbenzoate
CID 161481507
methyl (3R)-3-amino-3-(3,5-ditert-butyl-2-hydroxyphenyl)-2,2-dimethylpropanoate
CID 171240283
CID 159036901
CID 159036901
methyl 5-tert-butyl-2-fluoro-6-hydroxy-3-methylbenzoate
CID 144982428
methyl 4-hydroxy-2,6-bis(trifluoromethyl)benzoate
CID 134639096
methyl 3,4-ditert-butylbenzoate
CID 14173309
methyl 3-tert-butyl-5-iodo-2-methoxy-6-methylbenzoate
CID 87622836

Frequently Asked Questions

What is the IUPAC name of methyl 2,4,6-tritert-butylbenzoate?
The IUPAC name of methyl 2,4,6-tritert-butylbenzoate (CID 5059268) is methyl 2,4,6-tritert-butylbenzoate.
What is the SMILES notation for methyl 2,4,6-tritert-butylbenzoate?
The canonical SMILES for methyl 2,4,6-tritert-butylbenzoate is COC(=O)c1c(C(C)(C)C)cc(C(C)(C)C)cc1C(C)(C)C.
What is the InChIKey of methyl 2,4,6-tritert-butylbenzoate?
The InChIKey is SOUJZCHICOPBFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32O2/c1-18(2,3)13-11-14(19(4,5)6)16(17(21)22-10)15(12-13)20(7,8)9/h11-12H,1-10H3.
What are the key properties of methyl 2,4,6-tritert-butylbenzoate?
methyl 2,4,6-tritert-butylbenzoate has a molecular weight of 304.47 g/mol, XLogP of 5.37, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,4,6-tritert-butylbenzoate is sourced from PubChem (CID 5059268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).