3-methyl-4-octylfuran-2,5-dione

C13H20O3 — CID 71750494

IUPAC3-methyl-4-octylfuran-2,5-dione
SMILESCCCCCCCCC1=C(C)C(=O)OC1=O
InChIInChI=1S/C13H20O3/c1-3-4-5-6-7-8-9-11-10(2)12(14)16-13(11)15/h3-9H2,1-2H3
InChIKeyIJVQISVXVMUJOR-UHFFFAOYSA-N
MW224.30 g/mol
LogP3.14
Rot. Bonds7

About 3-methyl-4-octylfuran-2,5-dione

3-methyl-4-octylfuran-2,5-dione (PubChem CID 71750494) has the molecular formula C13H20O3 and a molecular weight of 224.30 g/mol. Its IUPAC name is 3-methyl-4-octylfuran-2,5-dione.

Molecular Properties

Compound Name3-methyl-4-octylfuran-2,5-dione
PubChem CID71750494
Molecular FormulaC13H20O3
Molecular Weight224.30 g/mol
Exact Mass224.14
IUPAC Name3-methyl-4-octylfuran-2,5-dione
SMILESCCCCCCCCC1=C(C)C(=O)OC1=O
InChIInChI=1S/C13H20O3/c1-3-4-5-6-7-8-9-11-10(2)12(14)16-13(11)15/h3-9H2,1-2H3
InChIKeyIJVQISVXVMUJOR-UHFFFAOYSA-N
XLogP3.14
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 3-methyl-4-octylfuran-2,5-dione 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-methyl-4-[11-(4-methyl-2,5-dioxofuran-3-yl)undecyl]furan-2,5-dione
CID 10619532
14-(4-methyl-2,5-dioxofuran-3-yl)tetradecyl acetate
CID 170990166
3-octyl-4-prop-2-enylfuran-2,5-dione
CID 71418723
diethyl 2-[(4-octyl-2,5-dioxofuran-3-yl)methyl]propanedioate
CID 11315059
methyl 2-(4-hexyl-2,5-dioxofuran-3-yl)acetate
CID 170989040
2-hexyl-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione
CID 15294744
3-heptyl-4-methylpyrrole-2,5-dione
CID 19809262
3-hexyl-4-(2-hydroxytridecyl)oxet-2-one
CID 57092087
4,5-dihexyl-2-benzofuran-1,3-dione
CID 88821361
2,5-dibromo-3-heptyl-6-methylcyclohexa-2,5-diene-1,4-dione
CID 15632229
1-ethyl-3-hexyl-4-methylpyrrole-2,5-dione
CID 146356465
3,4-dioctyl-2,5-bis(trimethylsilyl)cyclopenta-2,4-dien-1-one
CID 101003600

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-octylfuran-2,5-dione?
The IUPAC name of 3-methyl-4-octylfuran-2,5-dione (CID 71750494) is 3-methyl-4-octylfuran-2,5-dione.
What is the SMILES notation for 3-methyl-4-octylfuran-2,5-dione?
The canonical SMILES for 3-methyl-4-octylfuran-2,5-dione is CCCCCCCCC1=C(C)C(=O)OC1=O.
What is the InChIKey of 3-methyl-4-octylfuran-2,5-dione?
The InChIKey is IJVQISVXVMUJOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O3/c1-3-4-5-6-7-8-9-11-10(2)12(14)16-13(11)15/h3-9H2,1-2H3.
What are the key properties of 3-methyl-4-octylfuran-2,5-dione?
3-methyl-4-octylfuran-2,5-dione has a molecular weight of 224.30 g/mol, XLogP of 3.14, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-octylfuran-2,5-dione is sourced from PubChem (CID 71750494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).