6-methyl-5-(3-methyl-2-methylidenebutanoyl)-1-benzofuran-2-carboxylic acid

C16H16O4 — CID 154105054

IUPAC6-methyl-5-(3-methyl-2-methylidenebutanoyl)-1-benzofuran-2-carboxylic acid
SMILESC=C(C(=O)c1cc2cc(C(=O)O)oc2cc1C)C(C)C
InChIInChI=1S/C16H16O4/c1-8(2)10(4)15(17)12-6-11-7-14(16(18)19)20-13(11)5-9(12)3/h5-8H,4H2,1-3H3,(H,18,19)
InChIKeyVMQDSECUDLRTDK-UHFFFAOYSA-N
MW272.30 g/mol
LogP3.83
Rot. Bonds4

About 6-methyl-5-(3-methyl-2-methylidenebutanoyl)-1-benzofuran-2-carboxylic acid

6-methyl-5-(3-methyl-2-methylidenebutanoyl)-1-benzofuran-2-carboxylic acid (PubChem CID 154105054) has the molecular formula C16H16O4 and a molecular weight of 272.30 g/mol. Its IUPAC name is 6-methyl-5-(3-methyl-2-methylidenebutanoyl)-1-benzofuran-2-carboxylic acid.

Molecular Properties

Compound Name6-methyl-5-(3-methyl-2-methylidenebutanoyl)-1-benzofuran-2-carboxylic acid
PubChem CID154105054
Molecular FormulaC16H16O4
Molecular Weight272.30 g/mol
Exact Mass272.10
IUPAC Name6-methyl-5-(3-methyl-2-methylidenebutanoyl)-1-benzofuran-2-carboxylic acid
SMILESC=C(C(=O)c1cc2cc(C(=O)O)oc2cc1C)C(C)C
InChIInChI=1S/C16H16O4/c1-8(2)10(4)15(17)12-6-11-7-14(16(18)19)20-13(11)5-9(12)3/h5-8H,4H2,1-3H3,(H,18,19)
InChIKeyVMQDSECUDLRTDK-UHFFFAOYSA-N
XLogP3.83
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 ≤ 53.83
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 6-methyl-5-(3-methyl-2-methylidenebutanoyl)-1-benzofuran-2-carboxylic acid?
The IUPAC name of 6-methyl-5-(3-methyl-2-methylidenebutanoyl)-1-benzofuran-2-carboxylic acid (CID 154105054) is 6-methyl-5-(3-methyl-2-methylidenebutanoyl)-1-benzofuran-2-carboxylic acid.
What is the SMILES notation for 6-methyl-5-(3-methyl-2-methylidenebutanoyl)-1-benzofuran-2-carboxylic acid?
The canonical SMILES for 6-methyl-5-(3-methyl-2-methylidenebutanoyl)-1-benzofuran-2-carboxylic acid is C=C(C(=O)c1cc2cc(C(=O)O)oc2cc1C)C(C)C.
What is the InChIKey of 6-methyl-5-(3-methyl-2-methylidenebutanoyl)-1-benzofuran-2-carboxylic acid?
The InChIKey is VMQDSECUDLRTDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O4/c1-8(2)10(4)15(17)12-6-11-7-14(16(18)19)20-13(11)5-9(12)3/h5-8H,4H2,1-3H3,(H,18,19).
What are the key properties of 6-methyl-5-(3-methyl-2-methylidenebutanoyl)-1-benzofuran-2-carboxylic acid?
6-methyl-5-(3-methyl-2-methylidenebutanoyl)-1-benzofuran-2-carboxylic acid has a molecular weight of 272.30 g/mol, XLogP of 3.83, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-5-(3-methyl-2-methylidenebutanoyl)-1-benzofuran-2-carboxylic acid is sourced from PubChem (CID 154105054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).