2-(iodomethyl)-6,6-dimethyl-2,3,5,7-tetrahydro-1-benzofuran-4-one

C11H15IO2 — CID 11415508

IUPAC2-(iodomethyl)-6,6-dimethyl-2,3,5,7-tetrahydro-1-benzofuran-4-one
SMILESCC1(C)CC(=O)C2=C(C1)OC(CI)C2
InChIInChI=1S/C11H15IO2/c1-11(2)4-9(13)8-3-7(6-12)14-10(8)5-11/h7H,3-6H2,1-2H3
InChIKeyFUOHHDDFNGSXJM-UHFFFAOYSA-N
MW306.14 g/mol
LogP2.85
Rot. Bonds1

About 2-(iodomethyl)-6,6-dimethyl-2,3,5,7-tetrahydro-1-benzofuran-4-one

2-(iodomethyl)-6,6-dimethyl-2,3,5,7-tetrahydro-1-benzofuran-4-one (PubChem CID 11415508) has the molecular formula C11H15IO2 and a molecular weight of 306.14 g/mol. Its IUPAC name is 2-(iodomethyl)-6,6-dimethyl-2,3,5,7-tetrahydro-1-benzofuran-4-one.

Molecular Properties

Compound Name2-(iodomethyl)-6,6-dimethyl-2,3,5,7-tetrahydro-1-benzofuran-4-one
PubChem CID11415508
Molecular FormulaC11H15IO2
Molecular Weight306.14 g/mol
Exact Mass306.01
IUPAC Name2-(iodomethyl)-6,6-dimethyl-2,3,5,7-tetrahydro-1-benzofuran-4-one
SMILESCC1(C)CC(=O)C2=C(C1)OC(CI)C2
InChIInChI=1S/C11H15IO2/c1-11(2)4-9(13)8-3-7(6-12)14-10(8)5-11/h7H,3-6H2,1-2H3
InChIKeyFUOHHDDFNGSXJM-UHFFFAOYSA-N
XLogP2.85
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.14
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(iodomethyl)-6,6-dimethyl-2,3,5,7-tetrahydro-1-benzofuran-4-one?
The IUPAC name of 2-(iodomethyl)-6,6-dimethyl-2,3,5,7-tetrahydro-1-benzofuran-4-one (CID 11415508) is 2-(iodomethyl)-6,6-dimethyl-2,3,5,7-tetrahydro-1-benzofuran-4-one.
What is the SMILES notation for 2-(iodomethyl)-6,6-dimethyl-2,3,5,7-tetrahydro-1-benzofuran-4-one?
The canonical SMILES for 2-(iodomethyl)-6,6-dimethyl-2,3,5,7-tetrahydro-1-benzofuran-4-one is CC1(C)CC(=O)C2=C(C1)OC(CI)C2.
What is the InChIKey of 2-(iodomethyl)-6,6-dimethyl-2,3,5,7-tetrahydro-1-benzofuran-4-one?
The InChIKey is FUOHHDDFNGSXJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15IO2/c1-11(2)4-9(13)8-3-7(6-12)14-10(8)5-11/h7H,3-6H2,1-2H3.
What are the key properties of 2-(iodomethyl)-6,6-dimethyl-2,3,5,7-tetrahydro-1-benzofuran-4-one?
2-(iodomethyl)-6,6-dimethyl-2,3,5,7-tetrahydro-1-benzofuran-4-one has a molecular weight of 306.14 g/mol, XLogP of 2.85, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(iodomethyl)-6,6-dimethyl-2,3,5,7-tetrahydro-1-benzofuran-4-one is sourced from PubChem (CID 11415508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).