3-methyl-2-(3-oxobutyl)-2H-furan-5-one

C9H12O3 — CID 86168064

IUPAC3-methyl-2-(3-oxobutyl)-2H-furan-5-one
SMILESCC(=O)CCC1OC(=O)C=C1C
InChIInChI=1S/C9H12O3/c1-6-5-9(11)12-8(6)4-3-7(2)10/h5,8H,3-4H2,1-2H3
InChIKeyONKSNFHANJTFMD-UHFFFAOYSA-N
MW168.19 g/mol
LogP1.23
Rot. Bonds3

About 3-methyl-2-(3-oxobutyl)-2H-furan-5-one

3-methyl-2-(3-oxobutyl)-2H-furan-5-one (PubChem CID 86168064) has the molecular formula C9H12O3 and a molecular weight of 168.19 g/mol. Its IUPAC name is 3-methyl-2-(3-oxobutyl)-2H-furan-5-one.

Molecular Properties

Compound Name3-methyl-2-(3-oxobutyl)-2H-furan-5-one
PubChem CID86168064
Molecular FormulaC9H12O3
Molecular Weight168.19 g/mol
Exact Mass168.08
IUPAC Name3-methyl-2-(3-oxobutyl)-2H-furan-5-one
SMILESCC(=O)CCC1OC(=O)C=C1C
InChIInChI=1S/C9H12O3/c1-6-5-9(11)12-8(6)4-3-7(2)10/h5,8H,3-4H2,1-2H3
InChIKeyONKSNFHANJTFMD-UHFFFAOYSA-N
XLogP1.23
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.19
LogP ≤ 51.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(3-oxobutyl)-2H-furan-5-one?
The IUPAC name of 3-methyl-2-(3-oxobutyl)-2H-furan-5-one (CID 86168064) is 3-methyl-2-(3-oxobutyl)-2H-furan-5-one.
What is the SMILES notation for 3-methyl-2-(3-oxobutyl)-2H-furan-5-one?
The canonical SMILES for 3-methyl-2-(3-oxobutyl)-2H-furan-5-one is CC(=O)CCC1OC(=O)C=C1C.
What is the InChIKey of 3-methyl-2-(3-oxobutyl)-2H-furan-5-one?
The InChIKey is ONKSNFHANJTFMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O3/c1-6-5-9(11)12-8(6)4-3-7(2)10/h5,8H,3-4H2,1-2H3.
What are the key properties of 3-methyl-2-(3-oxobutyl)-2H-furan-5-one?
3-methyl-2-(3-oxobutyl)-2H-furan-5-one has a molecular weight of 168.19 g/mol, XLogP of 1.23, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(3-oxobutyl)-2H-furan-5-one is sourced from PubChem (CID 86168064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).