2-methyl-2-[1-[(2-methylpropan-2-yl)oxy]ethyl]-3H-1-benzofuran-5-carboxylic acid

C16H22O4 — CID 68922509

IUPAC2-methyl-2-[1-[(2-methylpropan-2-yl)oxy]ethyl]-3H-1-benzofuran-5-carboxylic acid
SMILESCC(OC(C)(C)C)C1(C)Cc2cc(C(=O)O)ccc2O1
InChIInChI=1S/C16H22O4/c1-10(19-15(2,3)4)16(5)9-12-8-11(14(17)18)6-7-13(12)20-16/h6-8,10H,9H2,1-5H3,(H,17,18)
InChIKeyFGIDCDIOPTYKGJ-UHFFFAOYSA-N
MW278.35 g/mol
LogP3.28
Rot. Bonds3

About 2-methyl-2-[1-[(2-methylpropan-2-yl)oxy]ethyl]-3H-1-benzofuran-5-carboxylic acid

2-methyl-2-[1-[(2-methylpropan-2-yl)oxy]ethyl]-3H-1-benzofuran-5-carboxylic acid (PubChem CID 68922509) has the molecular formula C16H22O4 and a molecular weight of 278.35 g/mol. Its IUPAC name is 2-methyl-2-[1-[(2-methylpropan-2-yl)oxy]ethyl]-3H-1-benzofuran-5-carboxylic acid.

Molecular Properties

Compound Name2-methyl-2-[1-[(2-methylpropan-2-yl)oxy]ethyl]-3H-1-benzofuran-5-carboxylic acid
PubChem CID68922509
Molecular FormulaC16H22O4
Molecular Weight278.35 g/mol
Exact Mass278.15
IUPAC Name2-methyl-2-[1-[(2-methylpropan-2-yl)oxy]ethyl]-3H-1-benzofuran-5-carboxylic acid
SMILESCC(OC(C)(C)C)C1(C)Cc2cc(C(=O)O)ccc2O1
InChIInChI=1S/C16H22O4/c1-10(19-15(2,3)4)16(5)9-12-8-11(14(17)18)6-7-13(12)20-16/h6-8,10H,9H2,1-5H3,(H,17,18)
InChIKeyFGIDCDIOPTYKGJ-UHFFFAOYSA-N
XLogP3.28
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2,2-dimethyl-3H-1-benzofuran-5-carboxylate
CID 15284749
1-(2,2-dimethyl-3H-1-benzofuran-5-yl)-2,2,2-trifluoroethanone
CID 81429341
2-[(3-chlorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-carboxylic acid
CID 175662582
1-(2,2-dimethyl-3H-1-benzofuran-5-yl)-4-methylpentan-1-one
CID 62325780
2-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methylamino]-3-methylbutanoic acid
CID 63271115
methyl 2-methyl-2-prop-1-en-2-yl-3H-1-benzofuran-5-carboxylate
CID 46844484
3,4-dihydro-1,2-benzodioxine-6-carboxylic acid
CID 174794354
1,1,2,2-tetramethyl-3H-indene-5-carboxylic acid
CID 67941852
6-hydroxy-6-methyl-5H-naphthalene-2-carboxylic acid
CID 163542190
2-methyl-2-(morpholine-4-carbonyl)-1-propan-2-yl-3H-indole-5-carboxylic acid
CID 155591603
5-(2,2-dimethyl-3H-1-benzofuran-5-yl)thiophene-3-carboxylic acid
CID 79684700
2-amino-1-(2,2-dimethyl-3,4-dihydrochromen-6-yl)propan-1-one
CID 84696853

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[1-[(2-methylpropan-2-yl)oxy]ethyl]-3H-1-benzofuran-5-carboxylic acid?
The IUPAC name of 2-methyl-2-[1-[(2-methylpropan-2-yl)oxy]ethyl]-3H-1-benzofuran-5-carboxylic acid (CID 68922509) is 2-methyl-2-[1-[(2-methylpropan-2-yl)oxy]ethyl]-3H-1-benzofuran-5-carboxylic acid.
What is the SMILES notation for 2-methyl-2-[1-[(2-methylpropan-2-yl)oxy]ethyl]-3H-1-benzofuran-5-carboxylic acid?
The canonical SMILES for 2-methyl-2-[1-[(2-methylpropan-2-yl)oxy]ethyl]-3H-1-benzofuran-5-carboxylic acid is CC(OC(C)(C)C)C1(C)Cc2cc(C(=O)O)ccc2O1.
What is the InChIKey of 2-methyl-2-[1-[(2-methylpropan-2-yl)oxy]ethyl]-3H-1-benzofuran-5-carboxylic acid?
The InChIKey is FGIDCDIOPTYKGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O4/c1-10(19-15(2,3)4)16(5)9-12-8-11(14(17)18)6-7-13(12)20-16/h6-8,10H,9H2,1-5H3,(H,17,18).
What are the key properties of 2-methyl-2-[1-[(2-methylpropan-2-yl)oxy]ethyl]-3H-1-benzofuran-5-carboxylic acid?
2-methyl-2-[1-[(2-methylpropan-2-yl)oxy]ethyl]-3H-1-benzofuran-5-carboxylic acid has a molecular weight of 278.35 g/mol, XLogP of 3.28, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[1-[(2-methylpropan-2-yl)oxy]ethyl]-3H-1-benzofuran-5-carboxylic acid is sourced from PubChem (CID 68922509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).