3H-2-benzofuran-1-one;5-methyl-3-oxohexanoic acid

C15H18O5 — CID 175106026

IUPAC3H-2-benzofuran-1-one;5-methyl-3-oxohexanoic acid
SMILESCC(C)CC(=O)CC(=O)O.O=C1OCc2ccccc21
InChIInChI=1S/C8H6O2.C7H12O3/c9-8-7-4-2-1-3-6(7)5-10-8;1-5(2)3-6(8)4-7(9)10/h1-4H,5H2;5H,3-4H2,1-2H3,(H,9,10)
InChIKeyTZNDTLAEMMKIRD-UHFFFAOYSA-N
MW278.30 g/mol
LogP2.43
Rot. Bonds4

About 3H-2-benzofuran-1-one;5-methyl-3-oxohexanoic acid

3H-2-benzofuran-1-one;5-methyl-3-oxohexanoic acid (PubChem CID 175106026) has the molecular formula C15H18O5 and a molecular weight of 278.30 g/mol. Its IUPAC name is 3H-2-benzofuran-1-one;5-methyl-3-oxohexanoic acid.

Molecular Properties

Compound Name3H-2-benzofuran-1-one;5-methyl-3-oxohexanoic acid
PubChem CID175106026
Molecular FormulaC15H18O5
Molecular Weight278.30 g/mol
Exact Mass278.12
IUPAC Name3H-2-benzofuran-1-one;5-methyl-3-oxohexanoic acid
SMILESCC(C)CC(=O)CC(=O)O.O=C1OCc2ccccc21
InChIInChI=1S/C8H6O2.C7H12O3/c9-8-7-4-2-1-3-6(7)5-10-8;1-5(2)3-6(8)4-7(9)10/h1-4H,5H2;5H,3-4H2,1-2H3,(H,9,10)
InChIKeyTZNDTLAEMMKIRD-UHFFFAOYSA-N
XLogP2.43
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.30
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3H-2-benzofuran-1-one;5-methyl-3-oxohexanoic acid?
The IUPAC name of 3H-2-benzofuran-1-one;5-methyl-3-oxohexanoic acid (CID 175106026) is 3H-2-benzofuran-1-one;5-methyl-3-oxohexanoic acid.
What is the SMILES notation for 3H-2-benzofuran-1-one;5-methyl-3-oxohexanoic acid?
The canonical SMILES for 3H-2-benzofuran-1-one;5-methyl-3-oxohexanoic acid is CC(C)CC(=O)CC(=O)O.O=C1OCc2ccccc21.
What is the InChIKey of 3H-2-benzofuran-1-one;5-methyl-3-oxohexanoic acid?
The InChIKey is TZNDTLAEMMKIRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6O2.C7H12O3/c9-8-7-4-2-1-3-6(7)5-10-8;1-5(2)3-6(8)4-7(9)10/h1-4H,5H2;5H,3-4H2,1-2H3,(H,9,10).
What are the key properties of 3H-2-benzofuran-1-one;5-methyl-3-oxohexanoic acid?
3H-2-benzofuran-1-one;5-methyl-3-oxohexanoic acid has a molecular weight of 278.30 g/mol, XLogP of 2.43, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3H-2-benzofuran-1-one;5-methyl-3-oxohexanoic acid is sourced from PubChem (CID 175106026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).