3a,7a-dimethyl-4,7-dihydro-3H-2-benzofuran-1-one

C10H14O2 — CID 89303981

IUPAC3a,7a-dimethyl-4,7-dihydro-3H-2-benzofuran-1-one
SMILESCC12CC=CCC1(C)C(=O)OC2
InChIInChI=1S/C10H14O2/c1-9-5-3-4-6-10(9,2)8(11)12-7-9/h3-4H,5-7H2,1-2H3
InChIKeyRCBUNEWWHWFBKY-UHFFFAOYSA-N
MW166.22 g/mol
LogP1.91
Rot. Bonds

About 3a,7a-dimethyl-4,7-dihydro-3H-2-benzofuran-1-one

3a,7a-dimethyl-4,7-dihydro-3H-2-benzofuran-1-one (PubChem CID 89303981) has the molecular formula C10H14O2 and a molecular weight of 166.22 g/mol. Its IUPAC name is 3a,7a-dimethyl-4,7-dihydro-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name3a,7a-dimethyl-4,7-dihydro-3H-2-benzofuran-1-one
PubChem CID89303981
Molecular FormulaC10H14O2
Molecular Weight166.22 g/mol
Exact Mass166.10
IUPAC Name3a,7a-dimethyl-4,7-dihydro-3H-2-benzofuran-1-one
SMILESCC12CC=CCC1(C)C(=O)OC2
InChIInChI=1S/C10H14O2/c1-9-5-3-4-6-10(9,2)8(11)12-7-9/h3-4H,5-7H2,1-2H3
InChIKeyRCBUNEWWHWFBKY-UHFFFAOYSA-N
XLogP1.91
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 ≤ 51.91
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 3a,7a-dimethyl-4,7-dihydro-3H-2-benzofuran-1-one?
The IUPAC name of 3a,7a-dimethyl-4,7-dihydro-3H-2-benzofuran-1-one (CID 89303981) is 3a,7a-dimethyl-4,7-dihydro-3H-2-benzofuran-1-one.
What is the SMILES notation for 3a,7a-dimethyl-4,7-dihydro-3H-2-benzofuran-1-one?
The canonical SMILES for 3a,7a-dimethyl-4,7-dihydro-3H-2-benzofuran-1-one is CC12CC=CCC1(C)C(=O)OC2.
What is the InChIKey of 3a,7a-dimethyl-4,7-dihydro-3H-2-benzofuran-1-one?
The InChIKey is RCBUNEWWHWFBKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O2/c1-9-5-3-4-6-10(9,2)8(11)12-7-9/h3-4H,5-7H2,1-2H3.
What are the key properties of 3a,7a-dimethyl-4,7-dihydro-3H-2-benzofuran-1-one?
3a,7a-dimethyl-4,7-dihydro-3H-2-benzofuran-1-one has a molecular weight of 166.22 g/mol, XLogP of 1.91, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3a,7a-dimethyl-4,7-dihydro-3H-2-benzofuran-1-one is sourced from PubChem (CID 89303981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).