5-[(E)-5-carboxy-3-methylpent-2-enyl]-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-4-carboxylic acid

C18H20O7 — CID 15229923

IUPAC5-[(E)-5-carboxy-3-methylpent-2-enyl]-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-4-carboxylic acid
SMILESCOc1c(C)c2c(c(C(=O)O)c1C/C=C(\C)CCC(=O)O)C(=O)OC2
InChIInChI=1S/C18H20O7/c1-9(5-7-13(19)20)4-6-11-14(17(21)22)15-12(8-25-18(15)23)10(2)16(11)24-3/h4H,5-8H2,1-3H3,(H,19,20)(H,21,22)/b9-4+
InChIKeyFRRLEVYOPXDAMD-RUDMXATFSA-N
MW348.35 g/mol
LogP2.73
Rot. Bonds7

About 5-[(E)-5-carboxy-3-methylpent-2-enyl]-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-4-carboxylic acid

5-[(E)-5-carboxy-3-methylpent-2-enyl]-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-4-carboxylic acid (PubChem CID 15229923) has the molecular formula C18H20O7 and a molecular weight of 348.35 g/mol. Its IUPAC name is 5-[(E)-5-carboxy-3-methylpent-2-enyl]-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-4-carboxylic acid.

Molecular Properties

Compound Name5-[(E)-5-carboxy-3-methylpent-2-enyl]-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-4-carboxylic acid
PubChem CID15229923
Molecular FormulaC18H20O7
Molecular Weight348.35 g/mol
Exact Mass348.12
IUPAC Name5-[(E)-5-carboxy-3-methylpent-2-enyl]-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-4-carboxylic acid
SMILESCOc1c(C)c2c(c(C(=O)O)c1C/C=C(\C)CCC(=O)O)C(=O)OC2
InChIInChI=1S/C18H20O7/c1-9(5-7-13(19)20)4-6-11-14(17(21)22)15-12(8-25-18(15)23)10(2)16(11)24-3/h4H,5-8H2,1-3H3,(H,19,20)(H,21,22)/b9-4+
InChIKeyFRRLEVYOPXDAMD-RUDMXATFSA-N
XLogP2.73
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.35
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 5-[(E)-5-carboxy-3-methylpent-2-enyl]-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-4-carboxylic acid?
The IUPAC name of 5-[(E)-5-carboxy-3-methylpent-2-enyl]-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-4-carboxylic acid (CID 15229923) is 5-[(E)-5-carboxy-3-methylpent-2-enyl]-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-4-carboxylic acid.
What is the SMILES notation for 5-[(E)-5-carboxy-3-methylpent-2-enyl]-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-4-carboxylic acid?
The canonical SMILES for 5-[(E)-5-carboxy-3-methylpent-2-enyl]-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-4-carboxylic acid is COc1c(C)c2c(c(C(=O)O)c1C/C=C(\C)CCC(=O)O)C(=O)OC2.
What is the InChIKey of 5-[(E)-5-carboxy-3-methylpent-2-enyl]-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-4-carboxylic acid?
The InChIKey is FRRLEVYOPXDAMD-RUDMXATFSA-N. The full InChI is InChI=1S/C18H20O7/c1-9(5-7-13(19)20)4-6-11-14(17(21)22)15-12(8-25-18(15)23)10(2)16(11)24-3/h4H,5-8H2,1-3H3,(H,19,20)(H,21,22)/b9-4+.
What are the key properties of 5-[(E)-5-carboxy-3-methylpent-2-enyl]-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-4-carboxylic acid?
5-[(E)-5-carboxy-3-methylpent-2-enyl]-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-4-carboxylic acid has a molecular weight of 348.35 g/mol, XLogP of 2.73, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-5-carboxy-3-methylpent-2-enyl]-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-4-carboxylic acid is sourced from PubChem (CID 15229923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).