4-(3-hydroxy-2-methylpropoxy)-2,2-dimethyl-3H-1-benzofuran-6-carboxylic acid

C15H20O5 — CID 67482631

IUPAC4-(3-hydroxy-2-methylpropoxy)-2,2-dimethyl-3H-1-benzofuran-6-carboxylic acid
SMILESCC(CO)COc1cc(C(=O)O)cc2c1CC(C)(C)O2
InChIInChI=1S/C15H20O5/c1-9(7-16)8-19-12-4-10(14(17)18)5-13-11(12)6-15(2,3)20-13/h4-5,9,16H,6-8H2,1-3H3,(H,17,18)
InChIKeyPTQAMGCIFYTVSL-UHFFFAOYSA-N
MW280.32 g/mol
LogP2.11
Rot. Bonds5

About 4-(3-hydroxy-2-methylpropoxy)-2,2-dimethyl-3H-1-benzofuran-6-carboxylic acid

4-(3-hydroxy-2-methylpropoxy)-2,2-dimethyl-3H-1-benzofuran-6-carboxylic acid (PubChem CID 67482631) has the molecular formula C15H20O5 and a molecular weight of 280.32 g/mol. Its IUPAC name is 4-(3-hydroxy-2-methylpropoxy)-2,2-dimethyl-3H-1-benzofuran-6-carboxylic acid.

Molecular Properties

Compound Name4-(3-hydroxy-2-methylpropoxy)-2,2-dimethyl-3H-1-benzofuran-6-carboxylic acid
PubChem CID67482631
Molecular FormulaC15H20O5
Molecular Weight280.32 g/mol
Exact Mass280.13
IUPAC Name4-(3-hydroxy-2-methylpropoxy)-2,2-dimethyl-3H-1-benzofuran-6-carboxylic acid
SMILESCC(CO)COc1cc(C(=O)O)cc2c1CC(C)(C)O2
InChIInChI=1S/C15H20O5/c1-9(7-16)8-19-12-4-10(14(17)18)5-13-11(12)6-15(2,3)20-13/h4-5,9,16H,6-8H2,1-3H3,(H,17,18)
InChIKeyPTQAMGCIFYTVSL-UHFFFAOYSA-N
XLogP2.11
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2,2-dimethyl-4-(1-morpholin-4-ylpropan-2-yloxy)-3H-1-benzofuran-6-carboxylic acid
CID 67482901
2,2-dimethyl-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]-3H-1-benzofuran-6-carboxylic acid
CID 67482810
2,2-dimethyl-4-(1-pyridin-2-ylethoxy)-3H-1-benzofuran-6-carboxylic acid
CID 67482672
4-[(6-cyano-3-pyridinyl)oxy]-2,2-dimethyl-3H-1-benzofuran-6-carboxylic acid
CID 67482285
4-[4-(dimethylcarbamoyl)-3-fluorophenoxy]-2,2-dimethyl-3H-1-benzofuran-6-carboxylic acid
CID 59560411
2,2-dimethyl-4-(2-methylpropoxy)-3H-1-benzofuran
CID 152551487
4-hydroxy-2-(hydroxymethyl)-2-methyl-3H-1-benzofuran-6-carboxylic acid
CID 123822677
5-methoxy-2,2-dimethyl-3H-1,4-benzodioxine-7-carboxylic acid
CID 156872680
5-[(2-chlorophenyl)methoxy]-2,2-dimethyl-3,4-dihydrochromene-7-carboxylic acid
CID 67482733
methyl 4-methoxy-2,2-dimethyl-3H-1-benzofuran-6-carboxylate;methyl 6-methoxy-2,2-dimethyl-3H-1-benzofuran-4-carboxylate
CID 158390754
methyl 4-[(2S)-1-iodo-3-phenylpropan-2-yl]oxy-2,2-dimethyl-3H-1-benzofuran-6-carboxylate
CID 67486425
6-fluoro-2,2-dimethyl-3H-1-benzofuran-4-carboxylic acid
CID 123948418

Frequently Asked Questions

What is the IUPAC name of 4-(3-hydroxy-2-methylpropoxy)-2,2-dimethyl-3H-1-benzofuran-6-carboxylic acid?
The IUPAC name of 4-(3-hydroxy-2-methylpropoxy)-2,2-dimethyl-3H-1-benzofuran-6-carboxylic acid (CID 67482631) is 4-(3-hydroxy-2-methylpropoxy)-2,2-dimethyl-3H-1-benzofuran-6-carboxylic acid.
What is the SMILES notation for 4-(3-hydroxy-2-methylpropoxy)-2,2-dimethyl-3H-1-benzofuran-6-carboxylic acid?
The canonical SMILES for 4-(3-hydroxy-2-methylpropoxy)-2,2-dimethyl-3H-1-benzofuran-6-carboxylic acid is CC(CO)COc1cc(C(=O)O)cc2c1CC(C)(C)O2.
What is the InChIKey of 4-(3-hydroxy-2-methylpropoxy)-2,2-dimethyl-3H-1-benzofuran-6-carboxylic acid?
The InChIKey is PTQAMGCIFYTVSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O5/c1-9(7-16)8-19-12-4-10(14(17)18)5-13-11(12)6-15(2,3)20-13/h4-5,9,16H,6-8H2,1-3H3,(H,17,18).
What are the key properties of 4-(3-hydroxy-2-methylpropoxy)-2,2-dimethyl-3H-1-benzofuran-6-carboxylic acid?
4-(3-hydroxy-2-methylpropoxy)-2,2-dimethyl-3H-1-benzofuran-6-carboxylic acid has a molecular weight of 280.32 g/mol, XLogP of 2.11, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-hydroxy-2-methylpropoxy)-2,2-dimethyl-3H-1-benzofuran-6-carboxylic acid is sourced from PubChem (CID 67482631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).