cyclohexane;5-methyl-2-benzofuran-1,3-dione

C15H18O3 — CID 88623758

IUPACcyclohexane;5-methyl-2-benzofuran-1,3-dione
SMILESC1CCCCC1.Cc1ccc2c(c1)C(=O)OC2=O
InChIInChI=1S/C9H6O3.C6H12/c1-5-2-3-6-7(4-5)9(11)12-8(6)10;1-2-4-6-5-3-1/h2-4H,1H3;1-6H2
InChIKeyRFKUPBRTFVHHMA-UHFFFAOYSA-N
MW246.31 g/mol
LogP3.65
Rot. Bonds

About cyclohexane;5-methyl-2-benzofuran-1,3-dione

cyclohexane;5-methyl-2-benzofuran-1,3-dione (PubChem CID 88623758) has the molecular formula C15H18O3 and a molecular weight of 246.31 g/mol. Its IUPAC name is cyclohexane;5-methyl-2-benzofuran-1,3-dione.

Molecular Properties

Compound Namecyclohexane;5-methyl-2-benzofuran-1,3-dione
PubChem CID88623758
Molecular FormulaC15H18O3
Molecular Weight246.31 g/mol
Exact Mass246.13
IUPAC Namecyclohexane;5-methyl-2-benzofuran-1,3-dione
SMILESC1CCCCC1.Cc1ccc2c(c1)C(=O)OC2=O
InChIInChI=1S/C9H6O3.C6H12/c1-5-2-3-6-7(4-5)9(11)12-8(6)10;1-2-4-6-5-3-1/h2-4H,1H3;1-6H2
InChIKeyRFKUPBRTFVHHMA-UHFFFAOYSA-N
XLogP3.65
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 cyclohexane;5-methyl-2-benzofuran-1,3-dione?
The IUPAC name of cyclohexane;5-methyl-2-benzofuran-1,3-dione (CID 88623758) is cyclohexane;5-methyl-2-benzofuran-1,3-dione.
What is the SMILES notation for cyclohexane;5-methyl-2-benzofuran-1,3-dione?
The canonical SMILES for cyclohexane;5-methyl-2-benzofuran-1,3-dione is C1CCCCC1.Cc1ccc2c(c1)C(=O)OC2=O.
What is the InChIKey of cyclohexane;5-methyl-2-benzofuran-1,3-dione?
The InChIKey is RFKUPBRTFVHHMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6O3.C6H12/c1-5-2-3-6-7(4-5)9(11)12-8(6)10;1-2-4-6-5-3-1/h2-4H,1H3;1-6H2.
What are the key properties of cyclohexane;5-methyl-2-benzofuran-1,3-dione?
cyclohexane;5-methyl-2-benzofuran-1,3-dione has a molecular weight of 246.31 g/mol, XLogP of 3.65, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexane;5-methyl-2-benzofuran-1,3-dione is sourced from PubChem (CID 88623758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).