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

C10H14O2 — CID 6427076

IUPAC3,6-dimethyl-3a,4,5,7a-tetrahydro-3H-1-benzofuran-2-one
SMILESCC1=CC2OC(=O)C(C)C2CC1
InChIInChI=1S/C10H14O2/c1-6-3-4-8-7(2)10(11)12-9(8)5-6/h5,7-9H,3-4H2,1-2H3
InChIKeyNQWBFQXRASPNLB-UHFFFAOYSA-N
MW166.22 g/mol
LogP1.90
Rot. Bonds

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

3,6-dimethyl-3a,4,5,7a-tetrahydro-3H-1-benzofuran-2-one (PubChem CID 6427076) has the molecular formula C10H14O2 and a molecular weight of 166.22 g/mol. Its IUPAC name is 3,6-dimethyl-3a,4,5,7a-tetrahydro-3H-1-benzofuran-2-one.

Molecular Properties

Compound Name3,6-dimethyl-3a,4,5,7a-tetrahydro-3H-1-benzofuran-2-one
PubChem CID6427076
Molecular FormulaC10H14O2
Molecular Weight166.22 g/mol
Exact Mass166.10
IUPAC Name3,6-dimethyl-3a,4,5,7a-tetrahydro-3H-1-benzofuran-2-one
SMILESCC1=CC2OC(=O)C(C)C2CC1
InChIInChI=1S/C10H14O2/c1-6-3-4-8-7(2)10(11)12-9(8)5-6/h5,7-9H,3-4H2,1-2H3
InChIKeyNQWBFQXRASPNLB-UHFFFAOYSA-N
XLogP1.90
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.22
LogP ≤ 51.90
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 3,6-dimethyl-3a,4,5,7a-tetrahydro-3H-1-benzofuran-2-one?
The IUPAC name of 3,6-dimethyl-3a,4,5,7a-tetrahydro-3H-1-benzofuran-2-one (CID 6427076) is 3,6-dimethyl-3a,4,5,7a-tetrahydro-3H-1-benzofuran-2-one.
What is the SMILES notation for 3,6-dimethyl-3a,4,5,7a-tetrahydro-3H-1-benzofuran-2-one?
The canonical SMILES for 3,6-dimethyl-3a,4,5,7a-tetrahydro-3H-1-benzofuran-2-one is CC1=CC2OC(=O)C(C)C2CC1.
What is the InChIKey of 3,6-dimethyl-3a,4,5,7a-tetrahydro-3H-1-benzofuran-2-one?
The InChIKey is NQWBFQXRASPNLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O2/c1-6-3-4-8-7(2)10(11)12-9(8)5-6/h5,7-9H,3-4H2,1-2H3.
What are the key properties of 3,6-dimethyl-3a,4,5,7a-tetrahydro-3H-1-benzofuran-2-one?
3,6-dimethyl-3a,4,5,7a-tetrahydro-3H-1-benzofuran-2-one has a molecular weight of 166.22 g/mol, XLogP of 1.90, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dimethyl-3a,4,5,7a-tetrahydro-3H-1-benzofuran-2-one is sourced from PubChem (CID 6427076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).