5-(hydroxymethylidene)-2,6,6-trimethyl-7H-1-benzofuran-4-one

C12H14O3 — CID 131865487

IUPAC5-(hydroxymethylidene)-2,6,6-trimethyl-7H-1-benzofuran-4-one
SMILESCc1cc2c(o1)CC(C)(C)C(=CO)C2=O
InChIInChI=1S/C12H14O3/c1-7-4-8-10(15-7)5-12(2,3)9(6-13)11(8)14/h4,6,13H,5H2,1-3H3
InChIKeyADKNSBPUKYLHGA-UHFFFAOYSA-N
MW206.24 g/mol
LogP2.79
Rot. Bonds

About 5-(hydroxymethylidene)-2,6,6-trimethyl-7H-1-benzofuran-4-one

5-(hydroxymethylidene)-2,6,6-trimethyl-7H-1-benzofuran-4-one (PubChem CID 131865487) has the molecular formula C12H14O3 and a molecular weight of 206.24 g/mol. Its IUPAC name is 5-(hydroxymethylidene)-2,6,6-trimethyl-7H-1-benzofuran-4-one.

Molecular Properties

Compound Name5-(hydroxymethylidene)-2,6,6-trimethyl-7H-1-benzofuran-4-one
PubChem CID131865487
Molecular FormulaC12H14O3
Molecular Weight206.24 g/mol
Exact Mass206.09
IUPAC Name5-(hydroxymethylidene)-2,6,6-trimethyl-7H-1-benzofuran-4-one
SMILESCc1cc2c(o1)CC(C)(C)C(=CO)C2=O
InChIInChI=1S/C12H14O3/c1-7-4-8-10(15-7)5-12(2,3)9(6-13)11(8)14/h4,6,13H,5H2,1-3H3
InChIKeyADKNSBPUKYLHGA-UHFFFAOYSA-N
XLogP2.79
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.24
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_D(5)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(hydroxymethylidene)-2,6,6-trimethyl-7H-1-benzofuran-4-one?
The IUPAC name of 5-(hydroxymethylidene)-2,6,6-trimethyl-7H-1-benzofuran-4-one (CID 131865487) is 5-(hydroxymethylidene)-2,6,6-trimethyl-7H-1-benzofuran-4-one.
What is the SMILES notation for 5-(hydroxymethylidene)-2,6,6-trimethyl-7H-1-benzofuran-4-one?
The canonical SMILES for 5-(hydroxymethylidene)-2,6,6-trimethyl-7H-1-benzofuran-4-one is Cc1cc2c(o1)CC(C)(C)C(=CO)C2=O.
What is the InChIKey of 5-(hydroxymethylidene)-2,6,6-trimethyl-7H-1-benzofuran-4-one?
The InChIKey is ADKNSBPUKYLHGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O3/c1-7-4-8-10(15-7)5-12(2,3)9(6-13)11(8)14/h4,6,13H,5H2,1-3H3.
What are the key properties of 5-(hydroxymethylidene)-2,6,6-trimethyl-7H-1-benzofuran-4-one?
5-(hydroxymethylidene)-2,6,6-trimethyl-7H-1-benzofuran-4-one has a molecular weight of 206.24 g/mol, XLogP of 2.79, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(hydroxymethylidene)-2,6,6-trimethyl-7H-1-benzofuran-4-one is sourced from PubChem (CID 131865487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).