7-but-3-enyl-2,3-dihydro-1-benzofuran-4-carboxylic acid

C13H14O3 — CID 146627320

IUPAC7-but-3-enyl-2,3-dihydro-1-benzofuran-4-carboxylic acid
SMILESC=CCCc1ccc(C(=O)O)c2c1OCC2
InChIInChI=1S/C13H14O3/c1-2-3-4-9-5-6-11(13(14)15)10-7-8-16-12(9)10/h2,5-6H,1,3-4,7-8H2,(H,14,15)
InChIKeyJOCRMLDCZZERNB-UHFFFAOYSA-N
MW218.25 g/mol
LogP2.44
Rot. Bonds4

About 7-but-3-enyl-2,3-dihydro-1-benzofuran-4-carboxylic acid

7-but-3-enyl-2,3-dihydro-1-benzofuran-4-carboxylic acid (PubChem CID 146627320) has the molecular formula C13H14O3 and a molecular weight of 218.25 g/mol. Its IUPAC name is 7-but-3-enyl-2,3-dihydro-1-benzofuran-4-carboxylic acid.

Molecular Properties

Compound Name7-but-3-enyl-2,3-dihydro-1-benzofuran-4-carboxylic acid
PubChem CID146627320
Molecular FormulaC13H14O3
Molecular Weight218.25 g/mol
Exact Mass218.09
IUPAC Name7-but-3-enyl-2,3-dihydro-1-benzofuran-4-carboxylic acid
SMILESC=CCCc1ccc(C(=O)O)c2c1OCC2
InChIInChI=1S/C13H14O3/c1-2-3-4-9-5-6-11(13(14)15)10-7-8-16-12(9)10/h2,5-6H,1,3-4,7-8H2,(H,14,15)
InChIKeyJOCRMLDCZZERNB-UHFFFAOYSA-N
XLogP2.44
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.25
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 7-but-3-enyl-2,3-dihydro-1-benzofuran-4-carboxylic acid?
The IUPAC name of 7-but-3-enyl-2,3-dihydro-1-benzofuran-4-carboxylic acid (CID 146627320) is 7-but-3-enyl-2,3-dihydro-1-benzofuran-4-carboxylic acid.
What is the SMILES notation for 7-but-3-enyl-2,3-dihydro-1-benzofuran-4-carboxylic acid?
The canonical SMILES for 7-but-3-enyl-2,3-dihydro-1-benzofuran-4-carboxylic acid is C=CCCc1ccc(C(=O)O)c2c1OCC2.
What is the InChIKey of 7-but-3-enyl-2,3-dihydro-1-benzofuran-4-carboxylic acid?
The InChIKey is JOCRMLDCZZERNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O3/c1-2-3-4-9-5-6-11(13(14)15)10-7-8-16-12(9)10/h2,5-6H,1,3-4,7-8H2,(H,14,15).
What are the key properties of 7-but-3-enyl-2,3-dihydro-1-benzofuran-4-carboxylic acid?
7-but-3-enyl-2,3-dihydro-1-benzofuran-4-carboxylic acid has a molecular weight of 218.25 g/mol, XLogP of 2.44, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-but-3-enyl-2,3-dihydro-1-benzofuran-4-carboxylic acid is sourced from PubChem (CID 146627320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).