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

C8H10O2 — CID 141011917

IUPAC3,3a,5,6-tetrahydro-2H-1-benzofuran-4-one
SMILESO=C1CCC=C2OCCC12
InChIInChI=1S/C8H10O2/c9-7-2-1-3-8-6(7)4-5-10-8/h3,6H,1-2,4-5H2
InChIKeyQENRSHONKJGTCQ-UHFFFAOYSA-N
MW138.17 g/mol
LogP1.27
Rot. Bonds

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

3,3a,5,6-tetrahydro-2H-1-benzofuran-4-one (PubChem CID 141011917) has the molecular formula C8H10O2 and a molecular weight of 138.17 g/mol. Its IUPAC name is 3,3a,5,6-tetrahydro-2H-1-benzofuran-4-one.

Molecular Properties

Compound Name3,3a,5,6-tetrahydro-2H-1-benzofuran-4-one
PubChem CID141011917
Molecular FormulaC8H10O2
Molecular Weight138.17 g/mol
Exact Mass138.07
IUPAC Name3,3a,5,6-tetrahydro-2H-1-benzofuran-4-one
SMILESO=C1CCC=C2OCCC12
InChIInChI=1S/C8H10O2/c9-7-2-1-3-8-6(7)4-5-10-8/h3,6H,1-2,4-5H2
InChIKeyQENRSHONKJGTCQ-UHFFFAOYSA-N
XLogP1.27
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.17
LogP ≤ 51.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,3a,5,6-tetrahydro-2H-1-benzofuran-4-one?
The IUPAC name of 3,3a,5,6-tetrahydro-2H-1-benzofuran-4-one (CID 141011917) is 3,3a,5,6-tetrahydro-2H-1-benzofuran-4-one.
What is the SMILES notation for 3,3a,5,6-tetrahydro-2H-1-benzofuran-4-one?
The canonical SMILES for 3,3a,5,6-tetrahydro-2H-1-benzofuran-4-one is O=C1CCC=C2OCCC12.
What is the InChIKey of 3,3a,5,6-tetrahydro-2H-1-benzofuran-4-one?
The InChIKey is QENRSHONKJGTCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O2/c9-7-2-1-3-8-6(7)4-5-10-8/h3,6H,1-2,4-5H2.
What are the key properties of 3,3a,5,6-tetrahydro-2H-1-benzofuran-4-one?
3,3a,5,6-tetrahydro-2H-1-benzofuran-4-one has a molecular weight of 138.17 g/mol, XLogP of 1.27, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3a,5,6-tetrahydro-2H-1-benzofuran-4-one is sourced from PubChem (CID 141011917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).