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

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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).