tert-butyl 2,4-dimethoxybenzoate

C13H18O4 — CID 63897355

IUPACtert-butyl 2,4-dimethoxybenzoate
SMILESCOc1ccc(C(=O)OC(C)(C)C)c(OC)c1
InChIInChI=1S/C13H18O4/c1-13(2,3)17-12(14)10-7-6-9(15-4)8-11(10)16-5/h6-8H,1-5H3
InChIKeyOAVRUTPETGUHTK-UHFFFAOYSA-N
MW238.28 g/mol
LogP2.66
Rot. Bonds3

About tert-butyl 2,4-dimethoxybenzoate

tert-butyl 2,4-dimethoxybenzoate (PubChem CID 63897355) has the molecular formula C13H18O4 and a molecular weight of 238.28 g/mol. Its IUPAC name is tert-butyl 2,4-dimethoxybenzoate.

Molecular Properties

Compound Nametert-butyl 2,4-dimethoxybenzoate
PubChem CID63897355
Molecular FormulaC13H18O4
Molecular Weight238.28 g/mol
Exact Mass238.12
IUPAC Nametert-butyl 2,4-dimethoxybenzoate
SMILESCOc1ccc(C(=O)OC(C)(C)C)c(OC)c1
InChIInChI=1S/C13H18O4/c1-13(2,3)17-12(14)10-7-6-9(15-4)8-11(10)16-5/h6-8H,1-5H3
InChIKeyOAVRUTPETGUHTK-UHFFFAOYSA-N
XLogP2.66
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.28
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 2-(2,4-dimethoxyphenyl)-2-oxoacetate
CID 102421540
(2,4-dimethoxybenzoyl)oxycarbonyl 2,4-dimethoxybenzoate
CID 171476388
2,4-dimethoxybenzoic acid
CID 67450326
2,4-dimethoxybenzoic acid
CID 7052
(4-acetyloxyphenyl) 2,4-dimethoxybenzoate
CID 59769025
2,4-dimethoxybenzoate
CID 6947027
tert-butyl 2-ethenyl-5-methoxybenzoate
CID 172649027
tert-butyl 2,3,4-trimethoxybenzoate
CID 63897006
(4-bromophenyl) 2,4-dimethoxybenzoate
CID 47098117
ditert-butyl 4-[3,4-bis[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]benzene-1,2-dicarboxylate
CID 100990281
3-chloro-1-(2,4-dimethoxyphenyl)-2,2-dimethylpropan-1-one
CID 146006279
tert-butyl 2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 153444479

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2,4-dimethoxybenzoate?
The IUPAC name of tert-butyl 2,4-dimethoxybenzoate (CID 63897355) is tert-butyl 2,4-dimethoxybenzoate.
What is the SMILES notation for tert-butyl 2,4-dimethoxybenzoate?
The canonical SMILES for tert-butyl 2,4-dimethoxybenzoate is COc1ccc(C(=O)OC(C)(C)C)c(OC)c1.
What is the InChIKey of tert-butyl 2,4-dimethoxybenzoate?
The InChIKey is OAVRUTPETGUHTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O4/c1-13(2,3)17-12(14)10-7-6-9(15-4)8-11(10)16-5/h6-8H,1-5H3.
What are the key properties of tert-butyl 2,4-dimethoxybenzoate?
tert-butyl 2,4-dimethoxybenzoate has a molecular weight of 238.28 g/mol, XLogP of 2.66, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2,4-dimethoxybenzoate is sourced from PubChem (CID 63897355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).