6-methyl-3a,4,5,7a-tetrahydro-3H-1-benzofuran-2-one

C9H12O2 — CID 19882842

IUPAC6-methyl-3a,4,5,7a-tetrahydro-3H-1-benzofuran-2-one
SMILESCC1=CC2OC(=O)CC2CC1
InChIInChI=1S/C9H12O2/c1-6-2-3-7-5-9(10)11-8(7)4-6/h4,7-8H,2-3,5H2,1H3
InChIKeyROXSEEKHVHAOCP-UHFFFAOYSA-N
MW152.19 g/mol
LogP1.66
Rot. Bonds

About 6-methyl-3a,4,5,7a-tetrahydro-3H-1-benzofuran-2-one

6-methyl-3a,4,5,7a-tetrahydro-3H-1-benzofuran-2-one (PubChem CID 19882842) has the molecular formula C9H12O2 and a molecular weight of 152.19 g/mol. Its IUPAC name is 6-methyl-3a,4,5,7a-tetrahydro-3H-1-benzofuran-2-one.

Molecular Properties

Compound Name6-methyl-3a,4,5,7a-tetrahydro-3H-1-benzofuran-2-one
PubChem CID19882842
Molecular FormulaC9H12O2
Molecular Weight152.19 g/mol
Exact Mass152.08
IUPAC Name6-methyl-3a,4,5,7a-tetrahydro-3H-1-benzofuran-2-one
SMILESCC1=CC2OC(=O)CC2CC1
InChIInChI=1S/C9H12O2/c1-6-2-3-7-5-9(10)11-8(7)4-6/h4,7-8H,2-3,5H2,1H3
InChIKeyROXSEEKHVHAOCP-UHFFFAOYSA-N
XLogP1.66
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.19
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-3a,4,5,7a-tetrahydro-3H-1-benzofuran-2-one?
The IUPAC name of 6-methyl-3a,4,5,7a-tetrahydro-3H-1-benzofuran-2-one (CID 19882842) is 6-methyl-3a,4,5,7a-tetrahydro-3H-1-benzofuran-2-one.
What is the SMILES notation for 6-methyl-3a,4,5,7a-tetrahydro-3H-1-benzofuran-2-one?
The canonical SMILES for 6-methyl-3a,4,5,7a-tetrahydro-3H-1-benzofuran-2-one is CC1=CC2OC(=O)CC2CC1.
What is the InChIKey of 6-methyl-3a,4,5,7a-tetrahydro-3H-1-benzofuran-2-one?
The InChIKey is ROXSEEKHVHAOCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O2/c1-6-2-3-7-5-9(10)11-8(7)4-6/h4,7-8H,2-3,5H2,1H3.
What are the key properties of 6-methyl-3a,4,5,7a-tetrahydro-3H-1-benzofuran-2-one?
6-methyl-3a,4,5,7a-tetrahydro-3H-1-benzofuran-2-one has a molecular weight of 152.19 g/mol, XLogP of 1.66, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-3a,4,5,7a-tetrahydro-3H-1-benzofuran-2-one is sourced from PubChem (CID 19882842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).