3-acetylcyclohepta[b]furan-2-one

C11H8O3 — CID 5324003

IUPAC3-acetylcyclohepta[b]furan-2-one
SMILESCC(=O)c1c2cccccc-2oc1=O
InChIInChI=1S/C11H8O3/c1-7(12)10-8-5-3-2-4-6-9(8)14-11(10)13/h2-6H,1H3
InChIKeyBJIJSMSRDUPLIK-UHFFFAOYSA-N
MW188.18 g/mol
LogP1.95
Rot. Bonds1

About 3-acetylcyclohepta[b]furan-2-one

3-acetylcyclohepta[b]furan-2-one (PubChem CID 5324003) has the molecular formula C11H8O3 and a molecular weight of 188.18 g/mol. Its IUPAC name is 3-acetylcyclohepta[b]furan-2-one.

Molecular Properties

Compound Name3-acetylcyclohepta[b]furan-2-one
PubChem CID5324003
Molecular FormulaC11H8O3
Molecular Weight188.18 g/mol
Exact Mass188.05
IUPAC Name3-acetylcyclohepta[b]furan-2-one
SMILESCC(=O)c1c2cccccc-2oc1=O
InChIInChI=1S/C11H8O3/c1-7(12)10-8-5-3-2-4-6-9(8)14-11(10)13/h2-6H,1H3
InChIKeyBJIJSMSRDUPLIK-UHFFFAOYSA-N
XLogP1.95
TPSA47.28 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.18
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-acetylcyclohepta[b]furan-2-one?
The IUPAC name of 3-acetylcyclohepta[b]furan-2-one (CID 5324003) is 3-acetylcyclohepta[b]furan-2-one.
What is the SMILES notation for 3-acetylcyclohepta[b]furan-2-one?
The canonical SMILES for 3-acetylcyclohepta[b]furan-2-one is CC(=O)c1c2cccccc-2oc1=O.
What is the InChIKey of 3-acetylcyclohepta[b]furan-2-one?
The InChIKey is BJIJSMSRDUPLIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8O3/c1-7(12)10-8-5-3-2-4-6-9(8)14-11(10)13/h2-6H,1H3.
What are the key properties of 3-acetylcyclohepta[b]furan-2-one?
3-acetylcyclohepta[b]furan-2-one has a molecular weight of 188.18 g/mol, XLogP of 1.95, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetylcyclohepta[b]furan-2-one is sourced from PubChem (CID 5324003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).