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

C8H10O2 — CID 11018934

IUPAC3a,4,5,6-tetrahydro-3H-2-benzofuran-1-one
SMILESO=C1OCC2CCCC=C12
InChIInChI=1S/C8H10O2/c9-8-7-4-2-1-3-6(7)5-10-8/h4,6H,1-3,5H2
InChIKeyFPBHDEJPPIKJMR-UHFFFAOYSA-N
MW138.17 g/mol
LogP1.27
Rot. Bonds

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

3a,4,5,6-tetrahydro-3H-2-benzofuran-1-one (PubChem CID 11018934) has the molecular formula C8H10O2 and a molecular weight of 138.17 g/mol. Its IUPAC name is 3a,4,5,6-tetrahydro-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name3a,4,5,6-tetrahydro-3H-2-benzofuran-1-one
PubChem CID11018934
Molecular FormulaC8H10O2
Molecular Weight138.17 g/mol
Exact Mass138.07
IUPAC Name3a,4,5,6-tetrahydro-3H-2-benzofuran-1-one
SMILESO=C1OCC2CCCC=C12
InChIInChI=1S/C8H10O2/c9-8-7-4-2-1-3-6(7)5-10-8/h4,6H,1-3,5H2
InChIKeyFPBHDEJPPIKJMR-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 3a,4,5,6-tetrahydro-3H-2-benzofuran-1-one?
The IUPAC name of 3a,4,5,6-tetrahydro-3H-2-benzofuran-1-one (CID 11018934) is 3a,4,5,6-tetrahydro-3H-2-benzofuran-1-one.
What is the SMILES notation for 3a,4,5,6-tetrahydro-3H-2-benzofuran-1-one?
The canonical SMILES for 3a,4,5,6-tetrahydro-3H-2-benzofuran-1-one is O=C1OCC2CCCC=C12.
What is the InChIKey of 3a,4,5,6-tetrahydro-3H-2-benzofuran-1-one?
The InChIKey is FPBHDEJPPIKJMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O2/c9-8-7-4-2-1-3-6(7)5-10-8/h4,6H,1-3,5H2.
What are the key properties of 3a,4,5,6-tetrahydro-3H-2-benzofuran-1-one?
3a,4,5,6-tetrahydro-3H-2-benzofuran-1-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 3a,4,5,6-tetrahydro-3H-2-benzofuran-1-one is sourced from PubChem (CID 11018934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).