3-butanoylcyclohepta[b]furan-2-one

C13H12O3 — CID 71420588

IUPAC3-butanoylcyclohepta[b]furan-2-one
SMILESCCCC(=O)c1c2cccccc-2oc1=O
InChIInChI=1S/C13H12O3/c1-2-6-10(14)12-9-7-4-3-5-8-11(9)16-13(12)15/h3-5,7-8H,2,6H2,1H3
InChIKeyOSXBVQJJYRUQGD-UHFFFAOYSA-N
MW216.24 g/mol
LogP2.73
Rot. Bonds3

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

3-butanoylcyclohepta[b]furan-2-one (PubChem CID 71420588) has the molecular formula C13H12O3 and a molecular weight of 216.24 g/mol. Its IUPAC name is 3-butanoylcyclohepta[b]furan-2-one.

Molecular Properties

Compound Name3-butanoylcyclohepta[b]furan-2-one
PubChem CID71420588
Molecular FormulaC13H12O3
Molecular Weight216.24 g/mol
Exact Mass216.08
IUPAC Name3-butanoylcyclohepta[b]furan-2-one
SMILESCCCC(=O)c1c2cccccc-2oc1=O
InChIInChI=1S/C13H12O3/c1-2-6-10(14)12-9-7-4-3-5-8-11(9)16-13(12)15/h3-5,7-8H,2,6H2,1H3
InChIKeyOSXBVQJJYRUQGD-UHFFFAOYSA-N
XLogP2.73
TPSA47.28 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.24
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-butanoylcyclohepta[b]furan-2-one?
The IUPAC name of 3-butanoylcyclohepta[b]furan-2-one (CID 71420588) is 3-butanoylcyclohepta[b]furan-2-one.
What is the SMILES notation for 3-butanoylcyclohepta[b]furan-2-one?
The canonical SMILES for 3-butanoylcyclohepta[b]furan-2-one is CCCC(=O)c1c2cccccc-2oc1=O.
What is the InChIKey of 3-butanoylcyclohepta[b]furan-2-one?
The InChIKey is OSXBVQJJYRUQGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12O3/c1-2-6-10(14)12-9-7-4-3-5-8-11(9)16-13(12)15/h3-5,7-8H,2,6H2,1H3.
What are the key properties of 3-butanoylcyclohepta[b]furan-2-one?
3-butanoylcyclohepta[b]furan-2-one has a molecular weight of 216.24 g/mol, XLogP of 2.73, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butanoylcyclohepta[b]furan-2-one is sourced from PubChem (CID 71420588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).