3-O-tert-butyl 1-O-methyl 2-hydroxybenzene-1,3-dicarboxylate

C13H16O5 — CID 174913311

IUPAC3-O-tert-butyl 1-O-methyl 2-hydroxybenzene-1,3-dicarboxylate
SMILESCOC(=O)c1cccc(C(=O)OC(C)(C)C)c1O
InChIInChI=1S/C13H16O5/c1-13(2,3)18-12(16)9-7-5-6-8(10(9)14)11(15)17-4/h5-7,14H,1-4H3
InChIKeyZOVOPOARBDUBJS-UHFFFAOYSA-N
MW252.27 g/mol
LogP2.13
Rot. Bonds2

About 3-O-tert-butyl 1-O-methyl 2-hydroxybenzene-1,3-dicarboxylate

3-O-tert-butyl 1-O-methyl 2-hydroxybenzene-1,3-dicarboxylate (PubChem CID 174913311) has the molecular formula C13H16O5 and a molecular weight of 252.27 g/mol. Its IUPAC name is 3-O-tert-butyl 1-O-methyl 2-hydroxybenzene-1,3-dicarboxylate.

Molecular Properties

Compound Name3-O-tert-butyl 1-O-methyl 2-hydroxybenzene-1,3-dicarboxylate
PubChem CID174913311
Molecular FormulaC13H16O5
Molecular Weight252.27 g/mol
Exact Mass252.10
IUPAC Name3-O-tert-butyl 1-O-methyl 2-hydroxybenzene-1,3-dicarboxylate
SMILESCOC(=O)c1cccc(C(=O)OC(C)(C)C)c1O
InChIInChI=1S/C13H16O5/c1-13(2,3)18-12(16)9-7-5-6-8(10(9)14)11(15)17-4/h5-7,14H,1-4H3
InChIKeyZOVOPOARBDUBJS-UHFFFAOYSA-N
XLogP2.13
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

CID 71111006
CID 71111006
methyl 3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 69368154
tert-butyl 2-hydroxybenzoate;cobalt
CID 70348779
3-O-tert-butyl 1-O-methyl 4,5,6-tritert-butylbenzene-1,3-dicarboxylate
CID 546774
ditert-butyl 2-dimethoxyboranylbenzene-1,3-dicarboxylate
CID 101443525
methyl 3-(2,2-dimethylpropanoylamino)-2-hydroxybenzoate
CID 23520841
dimethyl 2,3-dihydroxybenzene-1,4-dicarboxylate;ethane
CID 143693059
tert-butyl 5-acetylnaphthalene-1-carboxylate
CID 155204418
methyl 2-hydroxy-3-isocyanobenzoate
CID 87280860
methyl 2-hydroxy-3-(hydroxymethyl)benzoate
CID 54246985
di(113C)methyl benzene-1,2-dicarboxylate
CID 131668060
2-O-tert-butyl 4-O-methyl azulene-2,4-dicarboxylate
CID 139978690

Frequently Asked Questions

What is the IUPAC name of 3-O-tert-butyl 1-O-methyl 2-hydroxybenzene-1,3-dicarboxylate?
The IUPAC name of 3-O-tert-butyl 1-O-methyl 2-hydroxybenzene-1,3-dicarboxylate (CID 174913311) is 3-O-tert-butyl 1-O-methyl 2-hydroxybenzene-1,3-dicarboxylate.
What is the SMILES notation for 3-O-tert-butyl 1-O-methyl 2-hydroxybenzene-1,3-dicarboxylate?
The canonical SMILES for 3-O-tert-butyl 1-O-methyl 2-hydroxybenzene-1,3-dicarboxylate is COC(=O)c1cccc(C(=O)OC(C)(C)C)c1O.
What is the InChIKey of 3-O-tert-butyl 1-O-methyl 2-hydroxybenzene-1,3-dicarboxylate?
The InChIKey is ZOVOPOARBDUBJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O5/c1-13(2,3)18-12(16)9-7-5-6-8(10(9)14)11(15)17-4/h5-7,14H,1-4H3.
What are the key properties of 3-O-tert-butyl 1-O-methyl 2-hydroxybenzene-1,3-dicarboxylate?
3-O-tert-butyl 1-O-methyl 2-hydroxybenzene-1,3-dicarboxylate has a molecular weight of 252.27 g/mol, XLogP of 2.13, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-tert-butyl 1-O-methyl 2-hydroxybenzene-1,3-dicarboxylate is sourced from PubChem (CID 174913311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).