tert-butyl 4,6,7-trimethyl-1-benzofuran-2-carboxylate

C16H20O3 — CID 121432586

IUPACtert-butyl 4,6,7-trimethyl-1-benzofuran-2-carboxylate
SMILESCc1cc(C)c2cc(C(=O)OC(C)(C)C)oc2c1C
InChIInChI=1S/C16H20O3/c1-9-7-10(2)12-8-13(18-14(12)11(9)3)15(17)19-16(4,5)6/h7-8H,1-6H3
InChIKeyWNEMQFFSYOWJKO-UHFFFAOYSA-N
MW260.33 g/mol
LogP4.31
Rot. Bonds1

About tert-butyl 4,6,7-trimethyl-1-benzofuran-2-carboxylate

tert-butyl 4,6,7-trimethyl-1-benzofuran-2-carboxylate (PubChem CID 121432586) has the molecular formula C16H20O3 and a molecular weight of 260.33 g/mol. Its IUPAC name is tert-butyl 4,6,7-trimethyl-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 4,6,7-trimethyl-1-benzofuran-2-carboxylate
PubChem CID121432586
Molecular FormulaC16H20O3
Molecular Weight260.33 g/mol
Exact Mass260.14
IUPAC Nametert-butyl 4,6,7-trimethyl-1-benzofuran-2-carboxylate
SMILESCc1cc(C)c2cc(C(=O)OC(C)(C)C)oc2c1C
InChIInChI=1S/C16H20O3/c1-9-7-10(2)12-8-13(18-14(12)11(9)3)15(17)19-16(4,5)6/h7-8H,1-6H3
InChIKeyWNEMQFFSYOWJKO-UHFFFAOYSA-N
XLogP4.31
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.33
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 5-methyl-4-sulfamoylfuran-2-carboxylate
CID 65382030
tert-butyl 4-chlorosulfonyl-5-methylfuran-2-carboxylate
CID 65398469
tert-butyl 7-iodo-1-benzofuran-2-carboxylate
CID 135395995
ditert-butyl 2,5-dimethylbenzene-1,4-dicarboxylate
CID 4229880
ditert-butyl 3-hydroxy-4-oxopyran-2,6-dicarboxylate
CID 3010948
tert-butyl 1-benzofuran-2-carboxylate
CID 63896278
3-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]thiophene-2-carboxylic acid
CID 150499338
tert-butyl 5-bromo-4-sulfamoylfuran-2-carboxylate
CID 65379816
N,2,2-trimethyl-1-(4,6,7-trimethyl-1-benzofuran-2-yl)propan-1-amine
CID 65440238
tert-butyl 3,4-dimethyl-1H-pyrrole-2-carboxylate
CID 11116944
tert-butyl 5-bromofuran-2-carboxylate
CID 18788676
tert-butyl 5-amino-2,4-dimethylbenzoate
CID 102706046

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4,6,7-trimethyl-1-benzofuran-2-carboxylate?
The IUPAC name of tert-butyl 4,6,7-trimethyl-1-benzofuran-2-carboxylate (CID 121432586) is tert-butyl 4,6,7-trimethyl-1-benzofuran-2-carboxylate.
What is the SMILES notation for tert-butyl 4,6,7-trimethyl-1-benzofuran-2-carboxylate?
The canonical SMILES for tert-butyl 4,6,7-trimethyl-1-benzofuran-2-carboxylate is Cc1cc(C)c2cc(C(=O)OC(C)(C)C)oc2c1C.
What is the InChIKey of tert-butyl 4,6,7-trimethyl-1-benzofuran-2-carboxylate?
The InChIKey is WNEMQFFSYOWJKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O3/c1-9-7-10(2)12-8-13(18-14(12)11(9)3)15(17)19-16(4,5)6/h7-8H,1-6H3.
What are the key properties of tert-butyl 4,6,7-trimethyl-1-benzofuran-2-carboxylate?
tert-butyl 4,6,7-trimethyl-1-benzofuran-2-carboxylate has a molecular weight of 260.33 g/mol, XLogP of 4.31, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4,6,7-trimethyl-1-benzofuran-2-carboxylate is sourced from PubChem (CID 121432586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).