3-O-tert-butyl 1-O-methyl 4,5,6-tritert-butylbenzene-1,3-dicarboxylate

C25H40O4 — CID 546774

IUPAC3-O-tert-butyl 1-O-methyl 4,5,6-tritert-butylbenzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(C(=O)OC(C)(C)C)c(C(C)(C)C)c(C(C)(C)C)c1C(C)(C)C
InChIInChI=1S/C25H40O4/c1-22(2,3)17-15(20(26)28-13)14-16(21(27)29-25(10,11)12)18(23(4,5)6)19(17)24(7,8)9/h14H,1-13H3
InChIKeyUKUUJDQKSOQWHF-UHFFFAOYSA-N
MW404.59 g/mol
LogP6.32
Rot. Bonds2

About 3-O-tert-butyl 1-O-methyl 4,5,6-tritert-butylbenzene-1,3-dicarboxylate

3-O-tert-butyl 1-O-methyl 4,5,6-tritert-butylbenzene-1,3-dicarboxylate (PubChem CID 546774) has the molecular formula C25H40O4 and a molecular weight of 404.59 g/mol. Its IUPAC name is 3-O-tert-butyl 1-O-methyl 4,5,6-tritert-butylbenzene-1,3-dicarboxylate.

Molecular Properties

Compound Name3-O-tert-butyl 1-O-methyl 4,5,6-tritert-butylbenzene-1,3-dicarboxylate
PubChem CID546774
Molecular FormulaC25H40O4
Molecular Weight404.59 g/mol
Exact Mass404.29
IUPAC Name3-O-tert-butyl 1-O-methyl 4,5,6-tritert-butylbenzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(C(=O)OC(C)(C)C)c(C(C)(C)C)c(C(C)(C)C)c1C(C)(C)C
InChIInChI=1S/C25H40O4/c1-22(2,3)17-15(20(26)28-13)14-16(21(27)29-25(10,11)12)18(23(4,5)6)19(17)24(7,8)9/h14H,1-13H3
InChIKeyUKUUJDQKSOQWHF-UHFFFAOYSA-N
XLogP6.32
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.59
LogP ≤ 56.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-O-tert-butyl 1-O-methyl 2-hydroxybenzene-1,3-dicarboxylate
CID 174913311
tert-butyl 2,4-dimethoxybenzoate
CID 63897355
3-O-tert-butyl 1-O-methyl 4-amino-5-chlorosulfonyl-6-methoxybenzene-1,3-dicarboxylate
CID 175246771
dimethyl 2,5-ditert-butylbenzene-1,4-dicarboxylate
CID 11833728
ditert-butyl 2,5-dimethylbenzene-1,4-dicarboxylate
CID 4229880
CID 71111006
CID 71111006
7-O-tert-butyl 6-O-methyl 1,2,3,4-tetrahydroisoquinoline-6,7-dicarboxylate
CID 167735324
2-O-tert-butyl 4-O-methyl azulene-2,4-dicarboxylate
CID 139978690
tert-butyl 2,3,4-trimethoxybenzoate
CID 63897006
3-O-tert-butyl 1-O-methyl 4-amino-5-methyl-6-nitrobenzene-1,3-dicarboxylate
CID 151708912
tert-butyl 5-ethenyl-2-methoxybenzoate
CID 155289029
dimethyl 5-tert-butyl-2-hydroxybenzene-1,3-dicarboxylate
CID 170871811

Frequently Asked Questions

What is the IUPAC name of 3-O-tert-butyl 1-O-methyl 4,5,6-tritert-butylbenzene-1,3-dicarboxylate?
The IUPAC name of 3-O-tert-butyl 1-O-methyl 4,5,6-tritert-butylbenzene-1,3-dicarboxylate (CID 546774) is 3-O-tert-butyl 1-O-methyl 4,5,6-tritert-butylbenzene-1,3-dicarboxylate.
What is the SMILES notation for 3-O-tert-butyl 1-O-methyl 4,5,6-tritert-butylbenzene-1,3-dicarboxylate?
The canonical SMILES for 3-O-tert-butyl 1-O-methyl 4,5,6-tritert-butylbenzene-1,3-dicarboxylate is COC(=O)c1cc(C(=O)OC(C)(C)C)c(C(C)(C)C)c(C(C)(C)C)c1C(C)(C)C.
What is the InChIKey of 3-O-tert-butyl 1-O-methyl 4,5,6-tritert-butylbenzene-1,3-dicarboxylate?
The InChIKey is UKUUJDQKSOQWHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H40O4/c1-22(2,3)17-15(20(26)28-13)14-16(21(27)29-25(10,11)12)18(23(4,5)6)19(17)24(7,8)9/h14H,1-13H3.
What are the key properties of 3-O-tert-butyl 1-O-methyl 4,5,6-tritert-butylbenzene-1,3-dicarboxylate?
3-O-tert-butyl 1-O-methyl 4,5,6-tritert-butylbenzene-1,3-dicarboxylate has a molecular weight of 404.59 g/mol, XLogP of 6.32, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-tert-butyl 1-O-methyl 4,5,6-tritert-butylbenzene-1,3-dicarboxylate is sourced from PubChem (CID 546774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).