6-hept-6-enoxy-2,3-dihydro-1-benzofuran-2-carboxylic acid

C16H20O4 — CID 107005965

IUPAC6-hept-6-enoxy-2,3-dihydro-1-benzofuran-2-carboxylic acid
SMILESC=CCCCCCOc1ccc2c(c1)OC(C(=O)O)C2
InChIInChI=1S/C16H20O4/c1-2-3-4-5-6-9-19-13-8-7-12-10-15(16(17)18)20-14(12)11-13/h2,7-8,11,15H,1,3-6,9-10H2,(H,17,18)
InChIKeyWLUMNNDZZWPWKD-UHFFFAOYSA-N
MW276.33 g/mol
LogP3.20
Rot. Bonds8

About 6-hept-6-enoxy-2,3-dihydro-1-benzofuran-2-carboxylic acid

6-hept-6-enoxy-2,3-dihydro-1-benzofuran-2-carboxylic acid (PubChem CID 107005965) has the molecular formula C16H20O4 and a molecular weight of 276.33 g/mol. Its IUPAC name is 6-hept-6-enoxy-2,3-dihydro-1-benzofuran-2-carboxylic acid.

Molecular Properties

Compound Name6-hept-6-enoxy-2,3-dihydro-1-benzofuran-2-carboxylic acid
PubChem CID107005965
Molecular FormulaC16H20O4
Molecular Weight276.33 g/mol
Exact Mass276.14
IUPAC Name6-hept-6-enoxy-2,3-dihydro-1-benzofuran-2-carboxylic acid
SMILESC=CCCCCCOc1ccc2c(c1)OC(C(=O)O)C2
InChIInChI=1S/C16H20O4/c1-2-3-4-5-6-9-19-13-8-7-12-10-15(16(17)18)20-14(12)11-13/h2,7-8,11,15H,1,3-6,9-10H2,(H,17,18)
InChIKeyWLUMNNDZZWPWKD-UHFFFAOYSA-N
XLogP3.20
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.33
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-hept-6-enoxy-2,3-dihydro-1-benzofuran-2-carboxylic acid?
The IUPAC name of 6-hept-6-enoxy-2,3-dihydro-1-benzofuran-2-carboxylic acid (CID 107005965) is 6-hept-6-enoxy-2,3-dihydro-1-benzofuran-2-carboxylic acid.
What is the SMILES notation for 6-hept-6-enoxy-2,3-dihydro-1-benzofuran-2-carboxylic acid?
The canonical SMILES for 6-hept-6-enoxy-2,3-dihydro-1-benzofuran-2-carboxylic acid is C=CCCCCCOc1ccc2c(c1)OC(C(=O)O)C2.
What is the InChIKey of 6-hept-6-enoxy-2,3-dihydro-1-benzofuran-2-carboxylic acid?
The InChIKey is WLUMNNDZZWPWKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O4/c1-2-3-4-5-6-9-19-13-8-7-12-10-15(16(17)18)20-14(12)11-13/h2,7-8,11,15H,1,3-6,9-10H2,(H,17,18).
What are the key properties of 6-hept-6-enoxy-2,3-dihydro-1-benzofuran-2-carboxylic acid?
6-hept-6-enoxy-2,3-dihydro-1-benzofuran-2-carboxylic acid has a molecular weight of 276.33 g/mol, XLogP of 3.20, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hept-6-enoxy-2,3-dihydro-1-benzofuran-2-carboxylic acid is sourced from PubChem (CID 107005965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).