3-propanoylcyclohepta[b]furan-2-one

C12H10O3 — CID 22634769

IUPAC3-propanoylcyclohepta[b]furan-2-one
SMILESCCC(=O)c1c2cccccc-2oc1=O
InChIInChI=1S/C12H10O3/c1-2-9(13)11-8-6-4-3-5-7-10(8)15-12(11)14/h3-7H,2H2,1H3
InChIKeyDWTHAZYISYYHGC-UHFFFAOYSA-N
MW202.21 g/mol
LogP2.34
Rot. Bonds2

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

3-propanoylcyclohepta[b]furan-2-one (PubChem CID 22634769) has the molecular formula C12H10O3 and a molecular weight of 202.21 g/mol. Its IUPAC name is 3-propanoylcyclohepta[b]furan-2-one.

Molecular Properties

Compound Name3-propanoylcyclohepta[b]furan-2-one
PubChem CID22634769
Molecular FormulaC12H10O3
Molecular Weight202.21 g/mol
Exact Mass202.06
IUPAC Name3-propanoylcyclohepta[b]furan-2-one
SMILESCCC(=O)c1c2cccccc-2oc1=O
InChIInChI=1S/C12H10O3/c1-2-9(13)11-8-6-4-3-5-7-10(8)15-12(11)14/h3-7H,2H2,1H3
InChIKeyDWTHAZYISYYHGC-UHFFFAOYSA-N
XLogP2.34
TPSA47.28 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.21
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-propanoylcyclohepta[b]furan-2-one?
The IUPAC name of 3-propanoylcyclohepta[b]furan-2-one (CID 22634769) is 3-propanoylcyclohepta[b]furan-2-one.
What is the SMILES notation for 3-propanoylcyclohepta[b]furan-2-one?
The canonical SMILES for 3-propanoylcyclohepta[b]furan-2-one is CCC(=O)c1c2cccccc-2oc1=O.
What is the InChIKey of 3-propanoylcyclohepta[b]furan-2-one?
The InChIKey is DWTHAZYISYYHGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10O3/c1-2-9(13)11-8-6-4-3-5-7-10(8)15-12(11)14/h3-7H,2H2,1H3.
What are the key properties of 3-propanoylcyclohepta[b]furan-2-one?
3-propanoylcyclohepta[b]furan-2-one has a molecular weight of 202.21 g/mol, XLogP of 2.34, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propanoylcyclohepta[b]furan-2-one is sourced from PubChem (CID 22634769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).