3,5-dimethyl-5-(2-oxopropyl)furan-2-one

C9H12O3 — CID 12997058

IUPAC3,5-dimethyl-5-(2-oxopropyl)furan-2-one
SMILESCC(=O)CC1(C)C=C(C)C(=O)O1
InChIInChI=1S/C9H12O3/c1-6-4-9(3,5-7(2)10)12-8(6)11/h4H,5H2,1-3H3
InChIKeyAKHREWINDWVGGJ-UHFFFAOYSA-N
MW168.19 g/mol
LogP1.23
Rot. Bonds2

About 3,5-dimethyl-5-(2-oxopropyl)furan-2-one

3,5-dimethyl-5-(2-oxopropyl)furan-2-one (PubChem CID 12997058) has the molecular formula C9H12O3 and a molecular weight of 168.19 g/mol. Its IUPAC name is 3,5-dimethyl-5-(2-oxopropyl)furan-2-one.

Molecular Properties

Compound Name3,5-dimethyl-5-(2-oxopropyl)furan-2-one
PubChem CID12997058
Molecular FormulaC9H12O3
Molecular Weight168.19 g/mol
Exact Mass168.08
IUPAC Name3,5-dimethyl-5-(2-oxopropyl)furan-2-one
SMILESCC(=O)CC1(C)C=C(C)C(=O)O1
InChIInChI=1S/C9H12O3/c1-6-4-9(3,5-7(2)10)12-8(6)11/h4H,5H2,1-3H3
InChIKeyAKHREWINDWVGGJ-UHFFFAOYSA-N
XLogP1.23
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
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

Analyze 3,5-dimethyl-5-(2-oxopropyl)furan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-hexyl-3,5-dimethylfuran-2-one
CID 11106283
5-hydroxy-3,5-dimethylfuran-2-one;phosphoric acid
CID 157068817
(6S)-4-(hydroxymethyl)-2,6-dimethyl-6-(2-oxopropyl)cyclohexa-2,4-dien-1-one
CID 102426541
(6R)-4-(hydroxymethyl)-2,6-dimethyl-6-(2-oxopropyl)cyclohexa-2,4-dien-1-one
CID 102426542
2,2-dimethyl-5-(3-oxobutyl)-1,3-dioxin-4-one
CID 19096631
(5S)-5-(methoxymethyl)-3,3-dimethyl-5-(2-oxopropyl)oxolane-2,4-dione
CID 10823215
(2E,6E)-8-(2-ethoxy-4-methyl-5-oxofuran-2-yl)-3,7-dimethylocta-2,6-dienoic acid
CID 74767940
3-hydroxy-9,11,11-trimethyl-3-(2-oxopropyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-2-one
CID 162368663
2-methyl-2-(2-oxopropyl)cyclopentane-1,3-dione
CID 12546161
3-[5-(hydroxymethyl)-5-methyl-2-oxofuran-3-yl]-2-methylpropanoic acid
CID 14309420
[5-oxo-6a-(2-oxopropyl)-2,3,3a,4-tetrahydrofuro[2,3-b]furan-3-yl]methyl benzoate
CID 85146060
7-hydroxy-2-methyl-8-(3-methylphenyl)-2-(2-oxopropyl)-5-pentyl-1,3-benzodioxin-4-one
CID 155459157

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-5-(2-oxopropyl)furan-2-one?
The IUPAC name of 3,5-dimethyl-5-(2-oxopropyl)furan-2-one (CID 12997058) is 3,5-dimethyl-5-(2-oxopropyl)furan-2-one.
What is the SMILES notation for 3,5-dimethyl-5-(2-oxopropyl)furan-2-one?
The canonical SMILES for 3,5-dimethyl-5-(2-oxopropyl)furan-2-one is CC(=O)CC1(C)C=C(C)C(=O)O1.
What is the InChIKey of 3,5-dimethyl-5-(2-oxopropyl)furan-2-one?
The InChIKey is AKHREWINDWVGGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O3/c1-6-4-9(3,5-7(2)10)12-8(6)11/h4H,5H2,1-3H3.
What are the key properties of 3,5-dimethyl-5-(2-oxopropyl)furan-2-one?
3,5-dimethyl-5-(2-oxopropyl)furan-2-one has a molecular weight of 168.19 g/mol, XLogP of 1.23, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-5-(2-oxopropyl)furan-2-one is sourced from PubChem (CID 12997058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).