4-methyl-2-benzofuran-1,3-dione;4,5,6,7-tetrahydro-2-benzofuran-1,3-dione

C17H14O6 — CID 175457113

IUPAC4-methyl-2-benzofuran-1,3-dione;4,5,6,7-tetrahydro-2-benzofuran-1,3-dione
SMILESCc1cccc2c1C(=O)OC2=O.O=C1OC(=O)C2=C1CCCC2
InChIInChI=1S/C9H6O3.C8H8O3/c1-5-3-2-4-6-7(5)9(11)12-8(6)10;9-7-5-3-1-2-4-6(5)8(10)11-7/h2-4H,1H3;1-4H2
InChIKeyQIPHCXMGBXOKTD-UHFFFAOYSA-N
MW314.29 g/mol
LogP2.25
Rot. Bonds

About 4-methyl-2-benzofuran-1,3-dione;4,5,6,7-tetrahydro-2-benzofuran-1,3-dione

4-methyl-2-benzofuran-1,3-dione;4,5,6,7-tetrahydro-2-benzofuran-1,3-dione (PubChem CID 175457113) has the molecular formula C17H14O6 and a molecular weight of 314.29 g/mol. Its IUPAC name is 4-methyl-2-benzofuran-1,3-dione;4,5,6,7-tetrahydro-2-benzofuran-1,3-dione.

Molecular Properties

Compound Name4-methyl-2-benzofuran-1,3-dione;4,5,6,7-tetrahydro-2-benzofuran-1,3-dione
PubChem CID175457113
Molecular FormulaC17H14O6
Molecular Weight314.29 g/mol
Exact Mass314.08
IUPAC Name4-methyl-2-benzofuran-1,3-dione;4,5,6,7-tetrahydro-2-benzofuran-1,3-dione
SMILESCc1cccc2c1C(=O)OC2=O.O=C1OC(=O)C2=C1CCCC2
InChIInChI=1S/C9H6O3.C8H8O3/c1-5-3-2-4-6-7(5)9(11)12-8(6)10;9-7-5-3-1-2-4-6(5)8(10)11-7/h2-4H,1H3;1-4H2
InChIKeyQIPHCXMGBXOKTD-UHFFFAOYSA-N
XLogP2.25
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.29
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 4-methyl-2-benzofuran-1,3-dione;4,5,6,7-tetrahydro-2-benzofuran-1,3-dione?
The IUPAC name of 4-methyl-2-benzofuran-1,3-dione;4,5,6,7-tetrahydro-2-benzofuran-1,3-dione (CID 175457113) is 4-methyl-2-benzofuran-1,3-dione;4,5,6,7-tetrahydro-2-benzofuran-1,3-dione.
What is the SMILES notation for 4-methyl-2-benzofuran-1,3-dione;4,5,6,7-tetrahydro-2-benzofuran-1,3-dione?
The canonical SMILES for 4-methyl-2-benzofuran-1,3-dione;4,5,6,7-tetrahydro-2-benzofuran-1,3-dione is Cc1cccc2c1C(=O)OC2=O.O=C1OC(=O)C2=C1CCCC2.
What is the InChIKey of 4-methyl-2-benzofuran-1,3-dione;4,5,6,7-tetrahydro-2-benzofuran-1,3-dione?
The InChIKey is QIPHCXMGBXOKTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6O3.C8H8O3/c1-5-3-2-4-6-7(5)9(11)12-8(6)10;9-7-5-3-1-2-4-6(5)8(10)11-7/h2-4H,1H3;1-4H2.
What are the key properties of 4-methyl-2-benzofuran-1,3-dione;4,5,6,7-tetrahydro-2-benzofuran-1,3-dione?
4-methyl-2-benzofuran-1,3-dione;4,5,6,7-tetrahydro-2-benzofuran-1,3-dione has a molecular weight of 314.29 g/mol, XLogP of 2.25, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-benzofuran-1,3-dione;4,5,6,7-tetrahydro-2-benzofuran-1,3-dione is sourced from PubChem (CID 175457113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).