5-(2-oxopropyl)-1,3,4,5,6,7-hexahydrocyclopenta[e][2]benzofuran-8-one

C14H16O3 — CID 134850959

IUPAC5-(2-oxopropyl)-1,3,4,5,6,7-hexahydrocyclopenta[e][2]benzofuran-8-one
SMILESCC(=O)CC1CC2=C(COC2)C2=C1CCC2=O
InChIInChI=1S/C14H16O3/c1-8(15)4-9-5-10-6-17-7-12(10)14-11(9)2-3-13(14)16/h9H,2-7H2,1H3
InChIKeyQCRZUNFQEUSFFZ-UHFFFAOYSA-N
MW232.28 g/mol
LogP1.97
Rot. Bonds2

About 5-(2-oxopropyl)-1,3,4,5,6,7-hexahydrocyclopenta[e][2]benzofuran-8-one

5-(2-oxopropyl)-1,3,4,5,6,7-hexahydrocyclopenta[e][2]benzofuran-8-one (PubChem CID 134850959) has the molecular formula C14H16O3 and a molecular weight of 232.28 g/mol. Its IUPAC name is 5-(2-oxopropyl)-1,3,4,5,6,7-hexahydrocyclopenta[e][2]benzofuran-8-one.

Molecular Properties

Compound Name5-(2-oxopropyl)-1,3,4,5,6,7-hexahydrocyclopenta[e][2]benzofuran-8-one
PubChem CID134850959
Molecular FormulaC14H16O3
Molecular Weight232.28 g/mol
Exact Mass232.11
IUPAC Name5-(2-oxopropyl)-1,3,4,5,6,7-hexahydrocyclopenta[e][2]benzofuran-8-one
SMILESCC(=O)CC1CC2=C(COC2)C2=C1CCC2=O
InChIInChI=1S/C14H16O3/c1-8(15)4-9-5-10-6-17-7-12(10)14-11(9)2-3-13(14)16/h9H,2-7H2,1H3
InChIKeyQCRZUNFQEUSFFZ-UHFFFAOYSA-N
XLogP1.97
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(2-oxopropyl)-1,3,4,5,6,7-hexahydrocyclopenta[e][2]benzofuran-8-one?
The IUPAC name of 5-(2-oxopropyl)-1,3,4,5,6,7-hexahydrocyclopenta[e][2]benzofuran-8-one (CID 134850959) is 5-(2-oxopropyl)-1,3,4,5,6,7-hexahydrocyclopenta[e][2]benzofuran-8-one.
What is the SMILES notation for 5-(2-oxopropyl)-1,3,4,5,6,7-hexahydrocyclopenta[e][2]benzofuran-8-one?
The canonical SMILES for 5-(2-oxopropyl)-1,3,4,5,6,7-hexahydrocyclopenta[e][2]benzofuran-8-one is CC(=O)CC1CC2=C(COC2)C2=C1CCC2=O.
What is the InChIKey of 5-(2-oxopropyl)-1,3,4,5,6,7-hexahydrocyclopenta[e][2]benzofuran-8-one?
The InChIKey is QCRZUNFQEUSFFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O3/c1-8(15)4-9-5-10-6-17-7-12(10)14-11(9)2-3-13(14)16/h9H,2-7H2,1H3.
What are the key properties of 5-(2-oxopropyl)-1,3,4,5,6,7-hexahydrocyclopenta[e][2]benzofuran-8-one?
5-(2-oxopropyl)-1,3,4,5,6,7-hexahydrocyclopenta[e][2]benzofuran-8-one has a molecular weight of 232.28 g/mol, XLogP of 1.97, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-oxopropyl)-1,3,4,5,6,7-hexahydrocyclopenta[e][2]benzofuran-8-one is sourced from PubChem (CID 134850959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).