tert-butyl 2,3,4-trimethoxybenzoate

C14H20O5 — CID 63897006

IUPACtert-butyl 2,3,4-trimethoxybenzoate
SMILESCOc1ccc(C(=O)OC(C)(C)C)c(OC)c1OC
InChIInChI=1S/C14H20O5/c1-14(2,3)19-13(15)9-7-8-10(16-4)12(18-6)11(9)17-5/h7-8H,1-6H3
InChIKeyLKCQXGAGWPHWOH-UHFFFAOYSA-N
MW268.31 g/mol
LogP2.67
Rot. Bonds4

About tert-butyl 2,3,4-trimethoxybenzoate

tert-butyl 2,3,4-trimethoxybenzoate (PubChem CID 63897006) has the molecular formula C14H20O5 and a molecular weight of 268.31 g/mol. Its IUPAC name is tert-butyl 2,3,4-trimethoxybenzoate.

Molecular Properties

Compound Nametert-butyl 2,3,4-trimethoxybenzoate
PubChem CID63897006
Molecular FormulaC14H20O5
Molecular Weight268.31 g/mol
Exact Mass268.13
IUPAC Nametert-butyl 2,3,4-trimethoxybenzoate
SMILESCOc1ccc(C(=O)OC(C)(C)C)c(OC)c1OC
InChIInChI=1S/C14H20O5/c1-14(2,3)19-13(15)9-7-8-10(16-4)12(18-6)11(9)17-5/h7-8H,1-6H3
InChIKeyLKCQXGAGWPHWOH-UHFFFAOYSA-N
XLogP2.67
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2,3,4-trimethoxybenzenecarboperoxoate
CID 173266032
tert-butyl 2,4-dimethoxybenzoate
CID 63897355
tert-butyl N-[3-[(2,3,4-trimethoxybenzoyl)amino]cyclobutyl]carbamate
CID 146142219
2-[2-[2-[2-(2,3,4-trimethoxybenzoyl)oxyethoxy]ethoxy]ethoxy]ethyl 2,3,4-trimethoxybenzoate
CID 139804932
[2-(tert-butylamino)-2-oxoethyl] 2,3,4-trimethoxybenzoate
CID 7758376
tert-butyl 5-ethenyl-2-methoxybenzoate
CID 155289029
dimethyl 2,3-dimethoxybenzene-1,4-dicarboxylate
CID 10682339
tert-butyl (2,6-dimethoxyphenyl) carbonate
CID 19982983
3,3,3-trifluoro-1-(2,3,4-trimethoxyphenyl)propan-1-one
CID 43588937
(2-fluoro-3-methylphenyl) 2,3,4-trimethoxybenzoate
CID 75451380
2-benzoyloxyethyl 2,3,4-trimethoxybenzoate
CID 30194766
N'-(4-tert-butylbenzoyl)-2,3,4-trimethoxybenzohydrazide
CID 4822570

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2,3,4-trimethoxybenzoate?
The IUPAC name of tert-butyl 2,3,4-trimethoxybenzoate (CID 63897006) is tert-butyl 2,3,4-trimethoxybenzoate.
What is the SMILES notation for tert-butyl 2,3,4-trimethoxybenzoate?
The canonical SMILES for tert-butyl 2,3,4-trimethoxybenzoate is COc1ccc(C(=O)OC(C)(C)C)c(OC)c1OC.
What is the InChIKey of tert-butyl 2,3,4-trimethoxybenzoate?
The InChIKey is LKCQXGAGWPHWOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O5/c1-14(2,3)19-13(15)9-7-8-10(16-4)12(18-6)11(9)17-5/h7-8H,1-6H3.
What are the key properties of tert-butyl 2,3,4-trimethoxybenzoate?
tert-butyl 2,3,4-trimethoxybenzoate has a molecular weight of 268.31 g/mol, XLogP of 2.67, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2,3,4-trimethoxybenzoate is sourced from PubChem (CID 63897006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).