4,6-dimethyl-5-(2-methylidenebutanoyl)-1-benzofuran-2-carboxylic acid

C16H16O4 — CID 154109330

IUPAC4,6-dimethyl-5-(2-methylidenebutanoyl)-1-benzofuran-2-carboxylic acid
SMILESC=C(CC)C(=O)c1c(C)cc2oc(C(=O)O)cc2c1C
InChIInChI=1S/C16H16O4/c1-5-8(2)15(17)14-9(3)6-12-11(10(14)4)7-13(20-12)16(18)19/h6-7H,2,5H2,1,3-4H3,(H,18,19)
InChIKeyYVEZTZZKJXJOEF-UHFFFAOYSA-N
MW272.30 g/mol
LogP3.90
Rot. Bonds4

About 4,6-dimethyl-5-(2-methylidenebutanoyl)-1-benzofuran-2-carboxylic acid

4,6-dimethyl-5-(2-methylidenebutanoyl)-1-benzofuran-2-carboxylic acid (PubChem CID 154109330) has the molecular formula C16H16O4 and a molecular weight of 272.30 g/mol. Its IUPAC name is 4,6-dimethyl-5-(2-methylidenebutanoyl)-1-benzofuran-2-carboxylic acid.

Molecular Properties

Compound Name4,6-dimethyl-5-(2-methylidenebutanoyl)-1-benzofuran-2-carboxylic acid
PubChem CID154109330
Molecular FormulaC16H16O4
Molecular Weight272.30 g/mol
Exact Mass272.10
IUPAC Name4,6-dimethyl-5-(2-methylidenebutanoyl)-1-benzofuran-2-carboxylic acid
SMILESC=C(CC)C(=O)c1c(C)cc2oc(C(=O)O)cc2c1C
InChIInChI=1S/C16H16O4/c1-5-8(2)15(17)14-9(3)6-12-11(10(14)4)7-13(20-12)16(18)19/h6-7H,2,5H2,1,3-4H3,(H,18,19)
InChIKeyYVEZTZZKJXJOEF-UHFFFAOYSA-N
XLogP3.90
TPSA67.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,6-dimethyl-5-(2-methylidenebutanoyl)-1-benzofuran-2-carboxylic acid?
The IUPAC name of 4,6-dimethyl-5-(2-methylidenebutanoyl)-1-benzofuran-2-carboxylic acid (CID 154109330) is 4,6-dimethyl-5-(2-methylidenebutanoyl)-1-benzofuran-2-carboxylic acid.
What is the SMILES notation for 4,6-dimethyl-5-(2-methylidenebutanoyl)-1-benzofuran-2-carboxylic acid?
The canonical SMILES for 4,6-dimethyl-5-(2-methylidenebutanoyl)-1-benzofuran-2-carboxylic acid is C=C(CC)C(=O)c1c(C)cc2oc(C(=O)O)cc2c1C.
What is the InChIKey of 4,6-dimethyl-5-(2-methylidenebutanoyl)-1-benzofuran-2-carboxylic acid?
The InChIKey is YVEZTZZKJXJOEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O4/c1-5-8(2)15(17)14-9(3)6-12-11(10(14)4)7-13(20-12)16(18)19/h6-7H,2,5H2,1,3-4H3,(H,18,19).
What are the key properties of 4,6-dimethyl-5-(2-methylidenebutanoyl)-1-benzofuran-2-carboxylic acid?
4,6-dimethyl-5-(2-methylidenebutanoyl)-1-benzofuran-2-carboxylic acid has a molecular weight of 272.30 g/mol, XLogP of 3.90, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dimethyl-5-(2-methylidenebutanoyl)-1-benzofuran-2-carboxylic acid is sourced from PubChem (CID 154109330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).