2,2-dimethyl-7-prop-2-enoxy-3H-1-benzofuran-4-carboxylic acid

C14H16O4 — CID 146627332

IUPAC2,2-dimethyl-7-prop-2-enoxy-3H-1-benzofuran-4-carboxylic acid
SMILESC=CCOc1ccc(C(=O)O)c2c1OC(C)(C)C2
InChIInChI=1S/C14H16O4/c1-4-7-17-11-6-5-9(13(15)16)10-8-14(2,3)18-12(10)11/h4-6H,1,7-8H2,2-3H3,(H,15,16)
InChIKeyCJQODVICEJAJPY-UHFFFAOYSA-N
MW248.28 g/mol
LogP2.66
Rot. Bonds4

About 2,2-dimethyl-7-prop-2-enoxy-3H-1-benzofuran-4-carboxylic acid

2,2-dimethyl-7-prop-2-enoxy-3H-1-benzofuran-4-carboxylic acid (PubChem CID 146627332) has the molecular formula C14H16O4 and a molecular weight of 248.28 g/mol. Its IUPAC name is 2,2-dimethyl-7-prop-2-enoxy-3H-1-benzofuran-4-carboxylic acid.

Molecular Properties

Compound Name2,2-dimethyl-7-prop-2-enoxy-3H-1-benzofuran-4-carboxylic acid
PubChem CID146627332
Molecular FormulaC14H16O4
Molecular Weight248.28 g/mol
Exact Mass248.10
IUPAC Name2,2-dimethyl-7-prop-2-enoxy-3H-1-benzofuran-4-carboxylic acid
SMILESC=CCOc1ccc(C(=O)O)c2c1OC(C)(C)C2
InChIInChI=1S/C14H16O4/c1-4-7-17-11-6-5-9(13(15)16)10-8-14(2,3)18-12(10)11/h4-6H,1,7-8H2,2-3H3,(H,15,16)
InChIKeyCJQODVICEJAJPY-UHFFFAOYSA-N
XLogP2.66
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-7-prop-2-enoxy-3H-1-benzofuran-4-carboxylic acid?
The IUPAC name of 2,2-dimethyl-7-prop-2-enoxy-3H-1-benzofuran-4-carboxylic acid (CID 146627332) is 2,2-dimethyl-7-prop-2-enoxy-3H-1-benzofuran-4-carboxylic acid.
What is the SMILES notation for 2,2-dimethyl-7-prop-2-enoxy-3H-1-benzofuran-4-carboxylic acid?
The canonical SMILES for 2,2-dimethyl-7-prop-2-enoxy-3H-1-benzofuran-4-carboxylic acid is C=CCOc1ccc(C(=O)O)c2c1OC(C)(C)C2.
What is the InChIKey of 2,2-dimethyl-7-prop-2-enoxy-3H-1-benzofuran-4-carboxylic acid?
The InChIKey is CJQODVICEJAJPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O4/c1-4-7-17-11-6-5-9(13(15)16)10-8-14(2,3)18-12(10)11/h4-6H,1,7-8H2,2-3H3,(H,15,16).
What are the key properties of 2,2-dimethyl-7-prop-2-enoxy-3H-1-benzofuran-4-carboxylic acid?
2,2-dimethyl-7-prop-2-enoxy-3H-1-benzofuran-4-carboxylic acid has a molecular weight of 248.28 g/mol, XLogP of 2.66, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-7-prop-2-enoxy-3H-1-benzofuran-4-carboxylic acid is sourced from PubChem (CID 146627332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).