3-(3-oxobutyl)-4-propyl-2H-furan-5-one

C11H16O3 — CID 139585320

IUPAC3-(3-oxobutyl)-4-propyl-2H-furan-5-one
SMILESCCCC1=C(CCC(C)=O)COC1=O
InChIInChI=1S/C11H16O3/c1-3-4-10-9(6-5-8(2)12)7-14-11(10)13/h3-7H2,1-2H3
InChIKeyKWQXZFPKWWRJGW-UHFFFAOYSA-N
MW196.25 g/mol
LogP2.01
Rot. Bonds5

About 3-(3-oxobutyl)-4-propyl-2H-furan-5-one

3-(3-oxobutyl)-4-propyl-2H-furan-5-one (PubChem CID 139585320) has the molecular formula C11H16O3 and a molecular weight of 196.25 g/mol. Its IUPAC name is 3-(3-oxobutyl)-4-propyl-2H-furan-5-one.

Molecular Properties

Compound Name3-(3-oxobutyl)-4-propyl-2H-furan-5-one
PubChem CID139585320
Molecular FormulaC11H16O3
Molecular Weight196.25 g/mol
Exact Mass196.11
IUPAC Name3-(3-oxobutyl)-4-propyl-2H-furan-5-one
SMILESCCCC1=C(CCC(C)=O)COC1=O
InChIInChI=1S/C11H16O3/c1-3-4-10-9(6-5-8(2)12)7-14-11(10)13/h3-7H2,1-2H3
InChIKeyKWQXZFPKWWRJGW-UHFFFAOYSA-N
XLogP2.01
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(3-oxobutyl)-4-propyl-2H-furan-5-one?
The IUPAC name of 3-(3-oxobutyl)-4-propyl-2H-furan-5-one (CID 139585320) is 3-(3-oxobutyl)-4-propyl-2H-furan-5-one.
What is the SMILES notation for 3-(3-oxobutyl)-4-propyl-2H-furan-5-one?
The canonical SMILES for 3-(3-oxobutyl)-4-propyl-2H-furan-5-one is CCCC1=C(CCC(C)=O)COC1=O.
What is the InChIKey of 3-(3-oxobutyl)-4-propyl-2H-furan-5-one?
The InChIKey is KWQXZFPKWWRJGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O3/c1-3-4-10-9(6-5-8(2)12)7-14-11(10)13/h3-7H2,1-2H3.
What are the key properties of 3-(3-oxobutyl)-4-propyl-2H-furan-5-one?
3-(3-oxobutyl)-4-propyl-2H-furan-5-one has a molecular weight of 196.25 g/mol, XLogP of 2.01, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-oxobutyl)-4-propyl-2H-furan-5-one is sourced from PubChem (CID 139585320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).