2-(1,3-dioxo-3a,4,9,9a-tetrahydrobenzo[f][2]benzofuran-5-yl)-4-oxobutanoic acid

C16H14O6 — CID 89289080

IUPAC2-(1,3-dioxo-3a,4,9,9a-tetrahydrobenzo[f][2]benzofuran-5-yl)-4-oxobutanoic acid
SMILESO=CCC(C(=O)O)c1cccc2c1CC1C(=O)OC(=O)C1C2
InChIInChI=1S/C16H14O6/c17-5-4-10(14(18)19)9-3-1-2-8-6-12-13(7-11(8)9)16(21)22-15(12)20/h1-3,5,10,12-13H,4,6-7H2,(H,18,19)
InChIKeyDLFHSKRVWBSPFH-UHFFFAOYSA-N
MW302.28 g/mol
LogP0.86
Rot. Bonds4

About 2-(1,3-dioxo-3a,4,9,9a-tetrahydrobenzo[f][2]benzofuran-5-yl)-4-oxobutanoic acid

2-(1,3-dioxo-3a,4,9,9a-tetrahydrobenzo[f][2]benzofuran-5-yl)-4-oxobutanoic acid (PubChem CID 89289080) has the molecular formula C16H14O6 and a molecular weight of 302.28 g/mol. Its IUPAC name is 2-(1,3-dioxo-3a,4,9,9a-tetrahydrobenzo[f][2]benzofuran-5-yl)-4-oxobutanoic acid.

Molecular Properties

Compound Name2-(1,3-dioxo-3a,4,9,9a-tetrahydrobenzo[f][2]benzofuran-5-yl)-4-oxobutanoic acid
PubChem CID89289080
Molecular FormulaC16H14O6
Molecular Weight302.28 g/mol
Exact Mass302.08
IUPAC Name2-(1,3-dioxo-3a,4,9,9a-tetrahydrobenzo[f][2]benzofuran-5-yl)-4-oxobutanoic acid
SMILESO=CCC(C(=O)O)c1cccc2c1CC1C(=O)OC(=O)C1C2
InChIInChI=1S/C16H14O6/c17-5-4-10(14(18)19)9-3-1-2-8-6-12-13(7-11(8)9)16(21)22-15(12)20/h1-3,5,10,12-13H,4,6-7H2,(H,18,19)
InChIKeyDLFHSKRVWBSPFH-UHFFFAOYSA-N
XLogP0.86
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.28
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dioxo-3a,4,9,9a-tetrahydrobenzo[f][2]benzofuran-5-yl)-4-oxobutanoic acid?
The IUPAC name of 2-(1,3-dioxo-3a,4,9,9a-tetrahydrobenzo[f][2]benzofuran-5-yl)-4-oxobutanoic acid (CID 89289080) is 2-(1,3-dioxo-3a,4,9,9a-tetrahydrobenzo[f][2]benzofuran-5-yl)-4-oxobutanoic acid.
What is the SMILES notation for 2-(1,3-dioxo-3a,4,9,9a-tetrahydrobenzo[f][2]benzofuran-5-yl)-4-oxobutanoic acid?
The canonical SMILES for 2-(1,3-dioxo-3a,4,9,9a-tetrahydrobenzo[f][2]benzofuran-5-yl)-4-oxobutanoic acid is O=CCC(C(=O)O)c1cccc2c1CC1C(=O)OC(=O)C1C2.
What is the InChIKey of 2-(1,3-dioxo-3a,4,9,9a-tetrahydrobenzo[f][2]benzofuran-5-yl)-4-oxobutanoic acid?
The InChIKey is DLFHSKRVWBSPFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14O6/c17-5-4-10(14(18)19)9-3-1-2-8-6-12-13(7-11(8)9)16(21)22-15(12)20/h1-3,5,10,12-13H,4,6-7H2,(H,18,19).
What are the key properties of 2-(1,3-dioxo-3a,4,9,9a-tetrahydrobenzo[f][2]benzofuran-5-yl)-4-oxobutanoic acid?
2-(1,3-dioxo-3a,4,9,9a-tetrahydrobenzo[f][2]benzofuran-5-yl)-4-oxobutanoic acid has a molecular weight of 302.28 g/mol, XLogP of 0.86, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dioxo-3a,4,9,9a-tetrahydrobenzo[f][2]benzofuran-5-yl)-4-oxobutanoic acid is sourced from PubChem (CID 89289080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).