3-methyl-4-[(E)-oct-1-enyl]furan-2,5-dione

C13H18O3 — CID 11708371

IUPAC3-methyl-4-[(E)-oct-1-enyl]furan-2,5-dione
SMILESCCCCCC/C=C/C1=C(C)C(=O)OC1=O
InChIInChI=1S/C13H18O3/c1-3-4-5-6-7-8-9-11-10(2)12(14)16-13(11)15/h8-9H,3-7H2,1-2H3/b9-8+
InChIKeyCHGNHJANWFHRHG-CMDGGOBGSA-N
MW222.28 g/mol
LogP2.91
Rot. Bonds6

About 3-methyl-4-[(E)-oct-1-enyl]furan-2,5-dione

3-methyl-4-[(E)-oct-1-enyl]furan-2,5-dione (PubChem CID 11708371) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is 3-methyl-4-[(E)-oct-1-enyl]furan-2,5-dione.

Molecular Properties

Compound Name3-methyl-4-[(E)-oct-1-enyl]furan-2,5-dione
PubChem CID11708371
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Name3-methyl-4-[(E)-oct-1-enyl]furan-2,5-dione
SMILESCCCCCC/C=C/C1=C(C)C(=O)OC1=O
InChIInChI=1S/C13H18O3/c1-3-4-5-6-7-8-9-11-10(2)12(14)16-13(11)15/h8-9H,3-7H2,1-2H3/b9-8+
InChIKeyCHGNHJANWFHRHG-CMDGGOBGSA-N
XLogP2.91
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 52.91
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-[(E)-oct-1-enyl]furan-2,5-dione?
The IUPAC name of 3-methyl-4-[(E)-oct-1-enyl]furan-2,5-dione (CID 11708371) is 3-methyl-4-[(E)-oct-1-enyl]furan-2,5-dione.
What is the SMILES notation for 3-methyl-4-[(E)-oct-1-enyl]furan-2,5-dione?
The canonical SMILES for 3-methyl-4-[(E)-oct-1-enyl]furan-2,5-dione is CCCCCC/C=C/C1=C(C)C(=O)OC1=O.
What is the InChIKey of 3-methyl-4-[(E)-oct-1-enyl]furan-2,5-dione?
The InChIKey is CHGNHJANWFHRHG-CMDGGOBGSA-N. The full InChI is InChI=1S/C13H18O3/c1-3-4-5-6-7-8-9-11-10(2)12(14)16-13(11)15/h8-9H,3-7H2,1-2H3/b9-8+.
What are the key properties of 3-methyl-4-[(E)-oct-1-enyl]furan-2,5-dione?
3-methyl-4-[(E)-oct-1-enyl]furan-2,5-dione has a molecular weight of 222.28 g/mol, XLogP of 2.91, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[(E)-oct-1-enyl]furan-2,5-dione is sourced from PubChem (CID 11708371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).