1,1,3,3-tetramethyl-2-benzofuran-5-carboxylic acid

C13H16O3 — CID 15439040

IUPAC1,1,3,3-tetramethyl-2-benzofuran-5-carboxylic acid
SMILESCC1(C)OC(C)(C)c2cc(C(=O)O)ccc21
InChIInChI=1S/C13H16O3/c1-12(2)9-6-5-8(11(14)15)7-10(9)13(3,4)16-12/h5-7H,1-4H3,(H,14,15)
InChIKeyMTZCKSAWDIYFLR-UHFFFAOYSA-N
MW220.27 g/mol
LogP2.89
Rot. Bonds1

About 1,1,3,3-tetramethyl-2-benzofuran-5-carboxylic acid

1,1,3,3-tetramethyl-2-benzofuran-5-carboxylic acid (PubChem CID 15439040) has the molecular formula C13H16O3 and a molecular weight of 220.27 g/mol. Its IUPAC name is 1,1,3,3-tetramethyl-2-benzofuran-5-carboxylic acid.

Molecular Properties

Compound Name1,1,3,3-tetramethyl-2-benzofuran-5-carboxylic acid
PubChem CID15439040
Molecular FormulaC13H16O3
Molecular Weight220.27 g/mol
Exact Mass220.11
IUPAC Name1,1,3,3-tetramethyl-2-benzofuran-5-carboxylic acid
SMILESCC1(C)OC(C)(C)c2cc(C(=O)O)ccc21
InChIInChI=1S/C13H16O3/c1-12(2)9-6-5-8(11(14)15)7-10(9)13(3,4)16-12/h5-7H,1-4H3,(H,14,15)
InChIKeyMTZCKSAWDIYFLR-UHFFFAOYSA-N
XLogP2.89
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1,1-dimethyl-3H-2-benzofuran-5-carboxylic acid
CID 59509474
ethyl 4-(1,1,3,3-tetramethyl-2-benzofuran-5-yl)benzoate
CID 164670913
6,6-dimethylbenzo[c]chromene-9-carboxylic acid
CID 90880193
2-methoxy-1,1,3,3-tetramethylisoindole-5-carboxylic acid
CID 118941604
1,1,2,2-tetramethyl-3H-indene-5-carboxylic acid
CID 67941852
2,2-dimethyl-3-oxo-1-benzofuran-5-carboxylic acid
CID 14470651
CID 131885766
CID 131885766
9,9-difluorofluorene-2,7-dicarboxylic acid
CID 11140816
8-tert-butyl-5,5-dimethyl-6H-naphthalene-2-carboxylic acid
CID 22571551
3-hydroxy-4-(3-hydroxy-2,6,6-trimethyloxan-2-yl)benzoic acid
CID 162856902
5,5-dimethyl-6,7,8,9-tetrahydrobenzo[7]annulene-3-carboxylic acid
CID 18989995
2,2,4,4-tetrafluoro-1,3-benzodioxine-6-carboxylic acid
CID 154306048

Frequently Asked Questions

What is the IUPAC name of 1,1,3,3-tetramethyl-2-benzofuran-5-carboxylic acid?
The IUPAC name of 1,1,3,3-tetramethyl-2-benzofuran-5-carboxylic acid (CID 15439040) is 1,1,3,3-tetramethyl-2-benzofuran-5-carboxylic acid.
What is the SMILES notation for 1,1,3,3-tetramethyl-2-benzofuran-5-carboxylic acid?
The canonical SMILES for 1,1,3,3-tetramethyl-2-benzofuran-5-carboxylic acid is CC1(C)OC(C)(C)c2cc(C(=O)O)ccc21.
What is the InChIKey of 1,1,3,3-tetramethyl-2-benzofuran-5-carboxylic acid?
The InChIKey is MTZCKSAWDIYFLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O3/c1-12(2)9-6-5-8(11(14)15)7-10(9)13(3,4)16-12/h5-7H,1-4H3,(H,14,15).
What are the key properties of 1,1,3,3-tetramethyl-2-benzofuran-5-carboxylic acid?
1,1,3,3-tetramethyl-2-benzofuran-5-carboxylic acid has a molecular weight of 220.27 g/mol, XLogP of 2.89, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,3,3-tetramethyl-2-benzofuran-5-carboxylic acid is sourced from PubChem (CID 15439040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).