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

C19H32O3 — CID 11722830

IUPAC3-methyl-4-tetradecylfuran-2,5-dione
SMILESCCCCCCCCCCCCCCC1=C(C)C(=O)OC1=O
InChIInChI=1S/C19H32O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-17-16(2)18(20)22-19(17)21/h3-15H2,1-2H3
InChIKeyMTXAAHDAKIGAJG-UHFFFAOYSA-N
MW308.46 g/mol
LogP5.48
Rot. Bonds13

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

3-methyl-4-tetradecylfuran-2,5-dione (PubChem CID 11722830) has the molecular formula C19H32O3 and a molecular weight of 308.46 g/mol. Its IUPAC name is 3-methyl-4-tetradecylfuran-2,5-dione.

Molecular Properties

Compound Name3-methyl-4-tetradecylfuran-2,5-dione
PubChem CID11722830
Molecular FormulaC19H32O3
Molecular Weight308.46 g/mol
Exact Mass308.24
IUPAC Name3-methyl-4-tetradecylfuran-2,5-dione
SMILESCCCCCCCCCCCCCCC1=C(C)C(=O)OC1=O
InChIInChI=1S/C19H32O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-17-16(2)18(20)22-19(17)21/h3-15H2,1-2H3
InChIKeyMTXAAHDAKIGAJG-UHFFFAOYSA-N
XLogP5.48
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.46
LogP ≤ 55.48
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'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-tetradecylfuran-2,5-dione?
The IUPAC name of 3-methyl-4-tetradecylfuran-2,5-dione (CID 11722830) is 3-methyl-4-tetradecylfuran-2,5-dione.
What is the SMILES notation for 3-methyl-4-tetradecylfuran-2,5-dione?
The canonical SMILES for 3-methyl-4-tetradecylfuran-2,5-dione is CCCCCCCCCCCCCCC1=C(C)C(=O)OC1=O.
What is the InChIKey of 3-methyl-4-tetradecylfuran-2,5-dione?
The InChIKey is MTXAAHDAKIGAJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-17-16(2)18(20)22-19(17)21/h3-15H2,1-2H3.
What are the key properties of 3-methyl-4-tetradecylfuran-2,5-dione?
3-methyl-4-tetradecylfuran-2,5-dione has a molecular weight of 308.46 g/mol, XLogP of 5.48, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-tetradecylfuran-2,5-dione is sourced from PubChem (CID 11722830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).