5-hexyl-3,5-dimethylfuran-2-one

C12H20O2 — CID 11106283

IUPAC5-hexyl-3,5-dimethylfuran-2-one
SMILESCCCCCCC1(C)C=C(C)C(=O)O1
InChIInChI=1S/C12H20O2/c1-4-5-6-7-8-12(3)9-10(2)11(13)14-12/h9H,4-8H2,1-3H3
InChIKeyFHRMLXJVGUIUGX-UHFFFAOYSA-N
MW196.29 g/mol
LogP3.22
Rot. Bonds5

About 5-hexyl-3,5-dimethylfuran-2-one

5-hexyl-3,5-dimethylfuran-2-one (PubChem CID 11106283) has the molecular formula C12H20O2 and a molecular weight of 196.29 g/mol. Its IUPAC name is 5-hexyl-3,5-dimethylfuran-2-one.

Molecular Properties

Compound Name5-hexyl-3,5-dimethylfuran-2-one
PubChem CID11106283
Molecular FormulaC12H20O2
Molecular Weight196.29 g/mol
Exact Mass196.15
IUPAC Name5-hexyl-3,5-dimethylfuran-2-one
SMILESCCCCCCC1(C)C=C(C)C(=O)O1
InChIInChI=1S/C12H20O2/c1-4-5-6-7-8-12(3)9-10(2)11(13)14-12/h9H,4-8H2,1-3H3
InChIKeyFHRMLXJVGUIUGX-UHFFFAOYSA-N
XLogP3.22
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 5-hexyl-3,5-dimethylfuran-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

3,5-dimethyl-5-(2-oxopropyl)furan-2-one
CID 12997058
(3R)-3-methyl-3-pentadecyloxiran-2-one
CID 140973350
(3S)-3-methyl-3-pentyloxiran-2-one
CID 140973351
(5R)-3,4,5-trimethyl-5-pentylfuran-2-one
CID 102465810
5-(2-hydroxyethyl)-2-methyl-2-tetradecylfuran-3-one
CID 139585859
3-decyl-3-methyl-2-benzofuran-1-one
CID 139663911
2-decyl-2,4-dimethyl-3H-pyran-6-one
CID 100943792
2-methyl-5-methylidene-2-pentyl-1,3-dioxane-4,6-dione
CID 139694646
2-dodecyl-5-(2-methoxyethyl)-2-methylfuran-3-one
CID 56590259
2,2,5-trimethyl-5-pentyl-1,3-dioxane-4,6-dione
CID 129229049
4-hexyl-2,4,6-trimethyl-1H-pyridine
CID 101151039
2-hexyl-2-methyl-5-methylidene-1,3-dioxane-4,6-dione;1-methyl-4-phenylbenzene
CID 144916102

Frequently Asked Questions

What is the IUPAC name of 5-hexyl-3,5-dimethylfuran-2-one?
The IUPAC name of 5-hexyl-3,5-dimethylfuran-2-one (CID 11106283) is 5-hexyl-3,5-dimethylfuran-2-one.
What is the SMILES notation for 5-hexyl-3,5-dimethylfuran-2-one?
The canonical SMILES for 5-hexyl-3,5-dimethylfuran-2-one is CCCCCCC1(C)C=C(C)C(=O)O1.
What is the InChIKey of 5-hexyl-3,5-dimethylfuran-2-one?
The InChIKey is FHRMLXJVGUIUGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O2/c1-4-5-6-7-8-12(3)9-10(2)11(13)14-12/h9H,4-8H2,1-3H3.
What are the key properties of 5-hexyl-3,5-dimethylfuran-2-one?
5-hexyl-3,5-dimethylfuran-2-one has a molecular weight of 196.29 g/mol, XLogP of 3.22, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hexyl-3,5-dimethylfuran-2-one is sourced from PubChem (CID 11106283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).