(E)-6-(3-oxo-1H-2-benzofuran-5-yl)hex-4-enoic acid

C14H14O4 — CID 11514292

IUPAC(E)-6-(3-oxo-1H-2-benzofuran-5-yl)hex-4-enoic acid
SMILESO=C(O)CC/C=C/Cc1ccc2c(c1)C(=O)OC2
InChIInChI=1S/C14H14O4/c15-13(16)5-3-1-2-4-10-6-7-11-9-18-14(17)12(11)8-10/h1-2,6-8H,3-5,9H2,(H,15,16)/b2-1+
InChIKeyXZLWQUGWSBDUJE-OWOJBTEDSA-N
MW246.26 g/mol
LogP2.32
Rot. Bonds5

About (E)-6-(3-oxo-1H-2-benzofuran-5-yl)hex-4-enoic acid

(E)-6-(3-oxo-1H-2-benzofuran-5-yl)hex-4-enoic acid (PubChem CID 11514292) has the molecular formula C14H14O4 and a molecular weight of 246.26 g/mol. Its IUPAC name is (E)-6-(3-oxo-1H-2-benzofuran-5-yl)hex-4-enoic acid.

Molecular Properties

Compound Name(E)-6-(3-oxo-1H-2-benzofuran-5-yl)hex-4-enoic acid
PubChem CID11514292
Molecular FormulaC14H14O4
Molecular Weight246.26 g/mol
Exact Mass246.09
IUPAC Name(E)-6-(3-oxo-1H-2-benzofuran-5-yl)hex-4-enoic acid
SMILESO=C(O)CC/C=C/Cc1ccc2c(c1)C(=O)OC2
InChIInChI=1S/C14H14O4/c15-13(16)5-3-1-2-4-10-6-7-11-9-18-14(17)12(11)8-10/h1-2,6-8H,3-5,9H2,(H,15,16)/b2-1+
InChIKeyXZLWQUGWSBDUJE-OWOJBTEDSA-N
XLogP2.32
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.26
LogP ≤ 52.32
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 (E)-6-(3-oxo-1H-2-benzofuran-5-yl)hex-4-enoic acid?
The IUPAC name of (E)-6-(3-oxo-1H-2-benzofuran-5-yl)hex-4-enoic acid (CID 11514292) is (E)-6-(3-oxo-1H-2-benzofuran-5-yl)hex-4-enoic acid.
What is the SMILES notation for (E)-6-(3-oxo-1H-2-benzofuran-5-yl)hex-4-enoic acid?
The canonical SMILES for (E)-6-(3-oxo-1H-2-benzofuran-5-yl)hex-4-enoic acid is O=C(O)CC/C=C/Cc1ccc2c(c1)C(=O)OC2.
What is the InChIKey of (E)-6-(3-oxo-1H-2-benzofuran-5-yl)hex-4-enoic acid?
The InChIKey is XZLWQUGWSBDUJE-OWOJBTEDSA-N. The full InChI is InChI=1S/C14H14O4/c15-13(16)5-3-1-2-4-10-6-7-11-9-18-14(17)12(11)8-10/h1-2,6-8H,3-5,9H2,(H,15,16)/b2-1+.
What are the key properties of (E)-6-(3-oxo-1H-2-benzofuran-5-yl)hex-4-enoic acid?
(E)-6-(3-oxo-1H-2-benzofuran-5-yl)hex-4-enoic acid has a molecular weight of 246.26 g/mol, XLogP of 2.32, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-6-(3-oxo-1H-2-benzofuran-5-yl)hex-4-enoic acid is sourced from PubChem (CID 11514292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).