4-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-methyl-1-benzofuran-2-carboxylic acid

C15H16O5 — CID 68717497

IUPAC4-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-methyl-1-benzofuran-2-carboxylic acid
SMILESCc1c(C(=O)O)oc2cccc(C3COC(C)(C)O3)c12
InChIInChI=1S/C15H16O5/c1-8-12-9(11-7-18-15(2,3)20-11)5-4-6-10(12)19-13(8)14(16)17/h4-6,11H,7H2,1-3H3,(H,16,17)
InChIKeyYWWKJVSEMIBXNI-UHFFFAOYSA-N
MW276.29 g/mol
LogP3.26
Rot. Bonds2

About 4-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-methyl-1-benzofuran-2-carboxylic acid

4-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-methyl-1-benzofuran-2-carboxylic acid (PubChem CID 68717497) has the molecular formula C15H16O5 and a molecular weight of 276.29 g/mol. Its IUPAC name is 4-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-methyl-1-benzofuran-2-carboxylic acid.

Molecular Properties

Compound Name4-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-methyl-1-benzofuran-2-carboxylic acid
PubChem CID68717497
Molecular FormulaC15H16O5
Molecular Weight276.29 g/mol
Exact Mass276.10
IUPAC Name4-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-methyl-1-benzofuran-2-carboxylic acid
SMILESCc1c(C(=O)O)oc2cccc(C3COC(C)(C)O3)c12
InChIInChI=1S/C15H16O5/c1-8-12-9(11-7-18-15(2,3)20-11)5-4-6-10(12)19-13(8)14(16)17/h4-6,11H,7H2,1-3H3,(H,16,17)
InChIKeyYWWKJVSEMIBXNI-UHFFFAOYSA-N
XLogP3.26
TPSA68.90 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.29
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-methyl-1-benzofuran-2-carboxylic acid?
The IUPAC name of 4-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-methyl-1-benzofuran-2-carboxylic acid (CID 68717497) is 4-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-methyl-1-benzofuran-2-carboxylic acid.
What is the SMILES notation for 4-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-methyl-1-benzofuran-2-carboxylic acid?
The canonical SMILES for 4-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-methyl-1-benzofuran-2-carboxylic acid is Cc1c(C(=O)O)oc2cccc(C3COC(C)(C)O3)c12.
What is the InChIKey of 4-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-methyl-1-benzofuran-2-carboxylic acid?
The InChIKey is YWWKJVSEMIBXNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16O5/c1-8-12-9(11-7-18-15(2,3)20-11)5-4-6-10(12)19-13(8)14(16)17/h4-6,11H,7H2,1-3H3,(H,16,17).
What are the key properties of 4-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-methyl-1-benzofuran-2-carboxylic acid?
4-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-methyl-1-benzofuran-2-carboxylic acid has a molecular weight of 276.29 g/mol, XLogP of 3.26, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-methyl-1-benzofuran-2-carboxylic acid is sourced from PubChem (CID 68717497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).