3-(3-oxocyclopenten-1-yl)-5,6,7,7a-tetrahydro-4H-1-benzofuran-2-one

C13H14O3 — CID 612699

IUPAC3-(3-oxocyclopenten-1-yl)-5,6,7,7a-tetrahydro-4H-1-benzofuran-2-one
SMILESO=C1C=C(C2=C3CCCCC3OC2=O)CC1
InChIInChI=1S/C13H14O3/c14-9-6-5-8(7-9)12-10-3-1-2-4-11(10)16-13(12)15/h7,11H,1-6H2
InChIKeyAGVRJRYNVIBGSP-UHFFFAOYSA-N
MW218.25 g/mol
LogP2.07
Rot. Bonds1

About 3-(3-oxocyclopenten-1-yl)-5,6,7,7a-tetrahydro-4H-1-benzofuran-2-one

3-(3-oxocyclopenten-1-yl)-5,6,7,7a-tetrahydro-4H-1-benzofuran-2-one (PubChem CID 612699) has the molecular formula C13H14O3 and a molecular weight of 218.25 g/mol. Its IUPAC name is 3-(3-oxocyclopenten-1-yl)-5,6,7,7a-tetrahydro-4H-1-benzofuran-2-one.

Molecular Properties

Compound Name3-(3-oxocyclopenten-1-yl)-5,6,7,7a-tetrahydro-4H-1-benzofuran-2-one
PubChem CID612699
Molecular FormulaC13H14O3
Molecular Weight218.25 g/mol
Exact Mass218.09
IUPAC Name3-(3-oxocyclopenten-1-yl)-5,6,7,7a-tetrahydro-4H-1-benzofuran-2-one
SMILESO=C1C=C(C2=C3CCCCC3OC2=O)CC1
InChIInChI=1S/C13H14O3/c14-9-6-5-8(7-9)12-10-3-1-2-4-11(10)16-13(12)15/h7,11H,1-6H2
InChIKeyAGVRJRYNVIBGSP-UHFFFAOYSA-N
XLogP2.07
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.25
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(3-oxocyclopenten-1-yl)-5,6,7,7a-tetrahydro-4H-1-benzofuran-2-one?
The IUPAC name of 3-(3-oxocyclopenten-1-yl)-5,6,7,7a-tetrahydro-4H-1-benzofuran-2-one (CID 612699) is 3-(3-oxocyclopenten-1-yl)-5,6,7,7a-tetrahydro-4H-1-benzofuran-2-one.
What is the SMILES notation for 3-(3-oxocyclopenten-1-yl)-5,6,7,7a-tetrahydro-4H-1-benzofuran-2-one?
The canonical SMILES for 3-(3-oxocyclopenten-1-yl)-5,6,7,7a-tetrahydro-4H-1-benzofuran-2-one is O=C1C=C(C2=C3CCCCC3OC2=O)CC1.
What is the InChIKey of 3-(3-oxocyclopenten-1-yl)-5,6,7,7a-tetrahydro-4H-1-benzofuran-2-one?
The InChIKey is AGVRJRYNVIBGSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O3/c14-9-6-5-8(7-9)12-10-3-1-2-4-11(10)16-13(12)15/h7,11H,1-6H2.
What are the key properties of 3-(3-oxocyclopenten-1-yl)-5,6,7,7a-tetrahydro-4H-1-benzofuran-2-one?
3-(3-oxocyclopenten-1-yl)-5,6,7,7a-tetrahydro-4H-1-benzofuran-2-one has a molecular weight of 218.25 g/mol, XLogP of 2.07, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-oxocyclopenten-1-yl)-5,6,7,7a-tetrahydro-4H-1-benzofuran-2-one is sourced from PubChem (CID 612699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).