6-(1,3-dioxo-2-benzofuran-5-carbonyl)oxyhexanoic acid

C15H14O7 — CID 59221267

IUPAC6-(1,3-dioxo-2-benzofuran-5-carbonyl)oxyhexanoic acid
SMILESO=C(O)CCCCCOC(=O)c1ccc2c(c1)C(=O)OC2=O
InChIInChI=1S/C15H14O7/c16-12(17)4-2-1-3-7-21-13(18)9-5-6-10-11(8-9)15(20)22-14(10)19/h5-6,8H,1-4,7H2,(H,16,17)
InChIKeyDIAIFZQDDWEEHL-UHFFFAOYSA-N
MW306.27 g/mol
LogP1.80
Rot. Bonds7

About 6-(1,3-dioxo-2-benzofuran-5-carbonyl)oxyhexanoic acid

6-(1,3-dioxo-2-benzofuran-5-carbonyl)oxyhexanoic acid (PubChem CID 59221267) has the molecular formula C15H14O7 and a molecular weight of 306.27 g/mol. Its IUPAC name is 6-(1,3-dioxo-2-benzofuran-5-carbonyl)oxyhexanoic acid.

Molecular Properties

Compound Name6-(1,3-dioxo-2-benzofuran-5-carbonyl)oxyhexanoic acid
PubChem CID59221267
Molecular FormulaC15H14O7
Molecular Weight306.27 g/mol
Exact Mass306.07
IUPAC Name6-(1,3-dioxo-2-benzofuran-5-carbonyl)oxyhexanoic acid
SMILESO=C(O)CCCCCOC(=O)c1ccc2c(c1)C(=O)OC2=O
InChIInChI=1S/C15H14O7/c16-12(17)4-2-1-3-7-21-13(18)9-5-6-10-11(8-9)15(20)22-14(10)19/h5-6,8H,1-4,7H2,(H,16,17)
InChIKeyDIAIFZQDDWEEHL-UHFFFAOYSA-N
XLogP1.80
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.27
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 6-(1,3-dioxo-2-benzofuran-5-carbonyl)oxyhexanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(1,3-dioxo-2-benzofuran-5-carbonyl)oxyethyl 3-methylidene-1-oxo-2-benzofuran-5-carboxylate
CID 146653316
(1,3-dioxo-2-benzofuran-5-carbonyl)oxymethyl 1-methylidene-3-oxo-2-benzofuran-5-carboxylate
CID 118545018
2-pyridin-2-ylethyl 1,3-dioxo-2-benzofuran-5-carboxylate
CID 147912935
1,3-dioxo-2-benzofuran-5-carboxylic acid;propane
CID 88813188
11-aminoundecyl 9,10-dioxoanthracene-2-carboxylate
CID 10047817
[4-(1,3-dioxo-2-benzofuran-5-carbonyl)oxycyclohexyl] 1,3-dioxo-2-benzofuran-5-carboxylate
CID 144631712
octyl 9,10-dioxoanthracene-2-carboxylate
CID 4522297
undecyl 9,10-dioxoanthracene-2-carboxylate
CID 86120799
hexyl 9,10-dioxoanthracene-2-carboxylate
CID 19860034
5-[2-(1,3-dioxo-2-benzofuran-5-yl)-2-oxoacetyl]-2-benzofuran-1,3-dione
CID 118399224
3-[5-(3-carboxybenzoyl)oxypentoxycarbonyl]benzoic acid
CID 70459829
6-(3-hexoxycarbonylbenzoyl)oxy-6-oxohexanoic acid
CID 174779592

Frequently Asked Questions

What is the IUPAC name of 6-(1,3-dioxo-2-benzofuran-5-carbonyl)oxyhexanoic acid?
The IUPAC name of 6-(1,3-dioxo-2-benzofuran-5-carbonyl)oxyhexanoic acid (CID 59221267) is 6-(1,3-dioxo-2-benzofuran-5-carbonyl)oxyhexanoic acid.
What is the SMILES notation for 6-(1,3-dioxo-2-benzofuran-5-carbonyl)oxyhexanoic acid?
The canonical SMILES for 6-(1,3-dioxo-2-benzofuran-5-carbonyl)oxyhexanoic acid is O=C(O)CCCCCOC(=O)c1ccc2c(c1)C(=O)OC2=O.
What is the InChIKey of 6-(1,3-dioxo-2-benzofuran-5-carbonyl)oxyhexanoic acid?
The InChIKey is DIAIFZQDDWEEHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14O7/c16-12(17)4-2-1-3-7-21-13(18)9-5-6-10-11(8-9)15(20)22-14(10)19/h5-6,8H,1-4,7H2,(H,16,17).
What are the key properties of 6-(1,3-dioxo-2-benzofuran-5-carbonyl)oxyhexanoic acid?
6-(1,3-dioxo-2-benzofuran-5-carbonyl)oxyhexanoic acid has a molecular weight of 306.27 g/mol, XLogP of 1.80, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,3-dioxo-2-benzofuran-5-carbonyl)oxyhexanoic acid is sourced from PubChem (CID 59221267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).