4-ethoxy-1,3-dimethylcyclohepta[c]furan-8-one

C13H14O3 — CID 539959

IUPAC4-ethoxy-1,3-dimethylcyclohepta[c]furan-8-one
SMILESCCOc1cccc(=O)c2c(C)oc(C)c12
InChIInChI=1S/C13H14O3/c1-4-15-11-7-5-6-10(14)12-8(2)16-9(3)13(11)12/h5-7H,4H2,1-3H3
InChIKeyJGARVUDPDZXBGL-UHFFFAOYSA-N
MW218.25 g/mol
LogP2.81
Rot. Bonds2

About 4-ethoxy-1,3-dimethylcyclohepta[c]furan-8-one

4-ethoxy-1,3-dimethylcyclohepta[c]furan-8-one (PubChem CID 539959) has the molecular formula C13H14O3 and a molecular weight of 218.25 g/mol. Its IUPAC name is 4-ethoxy-1,3-dimethylcyclohepta[c]furan-8-one.

Molecular Properties

Compound Name4-ethoxy-1,3-dimethylcyclohepta[c]furan-8-one
PubChem CID539959
Molecular FormulaC13H14O3
Molecular Weight218.25 g/mol
Exact Mass218.09
IUPAC Name4-ethoxy-1,3-dimethylcyclohepta[c]furan-8-one
SMILESCCOc1cccc(=O)c2c(C)oc(C)c12
InChIInChI=1S/C13H14O3/c1-4-15-11-7-5-6-10(14)12-8(2)16-9(3)13(11)12/h5-7H,4H2,1-3H3
InChIKeyJGARVUDPDZXBGL-UHFFFAOYSA-N
XLogP2.81
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.25
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-1,3-dimethylcyclohepta[c]furan-8-one?
The IUPAC name of 4-ethoxy-1,3-dimethylcyclohepta[c]furan-8-one (CID 539959) is 4-ethoxy-1,3-dimethylcyclohepta[c]furan-8-one.
What is the SMILES notation for 4-ethoxy-1,3-dimethylcyclohepta[c]furan-8-one?
The canonical SMILES for 4-ethoxy-1,3-dimethylcyclohepta[c]furan-8-one is CCOc1cccc(=O)c2c(C)oc(C)c12.
What is the InChIKey of 4-ethoxy-1,3-dimethylcyclohepta[c]furan-8-one?
The InChIKey is JGARVUDPDZXBGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O3/c1-4-15-11-7-5-6-10(14)12-8(2)16-9(3)13(11)12/h5-7H,4H2,1-3H3.
What are the key properties of 4-ethoxy-1,3-dimethylcyclohepta[c]furan-8-one?
4-ethoxy-1,3-dimethylcyclohepta[c]furan-8-one has a molecular weight of 218.25 g/mol, XLogP of 2.81, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-1,3-dimethylcyclohepta[c]furan-8-one is sourced from PubChem (CID 539959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).