3-[(E)-7-hydroxyoct-1-enyl]-4-methylfuran-2,5-dione

C13H18O4 — CID 11564943

IUPAC3-[(E)-7-hydroxyoct-1-enyl]-4-methylfuran-2,5-dione
SMILESCC1=C(/C=C/CCCCC(C)O)C(=O)OC1=O
InChIInChI=1S/C13H18O4/c1-9(14)7-5-3-4-6-8-11-10(2)12(15)17-13(11)16/h6,8-9,14H,3-5,7H2,1-2H3/b8-6+
InChIKeyAEYAUJJXGSCJRE-SOFGYWHQSA-N
MW238.28 g/mol
LogP1.88
Rot. Bonds6

About 3-[(E)-7-hydroxyoct-1-enyl]-4-methylfuran-2,5-dione

3-[(E)-7-hydroxyoct-1-enyl]-4-methylfuran-2,5-dione (PubChem CID 11564943) has the molecular formula C13H18O4 and a molecular weight of 238.28 g/mol. Its IUPAC name is 3-[(E)-7-hydroxyoct-1-enyl]-4-methylfuran-2,5-dione.

Molecular Properties

Compound Name3-[(E)-7-hydroxyoct-1-enyl]-4-methylfuran-2,5-dione
PubChem CID11564943
Molecular FormulaC13H18O4
Molecular Weight238.28 g/mol
Exact Mass238.12
IUPAC Name3-[(E)-7-hydroxyoct-1-enyl]-4-methylfuran-2,5-dione
SMILESCC1=C(/C=C/CCCCC(C)O)C(=O)OC1=O
InChIInChI=1S/C13H18O4/c1-9(14)7-5-3-4-6-8-11-10(2)12(15)17-13(11)16/h6,8-9,14H,3-5,7H2,1-2H3/b8-6+
InChIKeyAEYAUJJXGSCJRE-SOFGYWHQSA-N
XLogP1.88
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.28
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[(E)-7-hydroxyoct-1-enyl]-4-methylfuran-2,5-dione?
The IUPAC name of 3-[(E)-7-hydroxyoct-1-enyl]-4-methylfuran-2,5-dione (CID 11564943) is 3-[(E)-7-hydroxyoct-1-enyl]-4-methylfuran-2,5-dione.
What is the SMILES notation for 3-[(E)-7-hydroxyoct-1-enyl]-4-methylfuran-2,5-dione?
The canonical SMILES for 3-[(E)-7-hydroxyoct-1-enyl]-4-methylfuran-2,5-dione is CC1=C(/C=C/CCCCC(C)O)C(=O)OC1=O.
What is the InChIKey of 3-[(E)-7-hydroxyoct-1-enyl]-4-methylfuran-2,5-dione?
The InChIKey is AEYAUJJXGSCJRE-SOFGYWHQSA-N. The full InChI is InChI=1S/C13H18O4/c1-9(14)7-5-3-4-6-8-11-10(2)12(15)17-13(11)16/h6,8-9,14H,3-5,7H2,1-2H3/b8-6+.
What are the key properties of 3-[(E)-7-hydroxyoct-1-enyl]-4-methylfuran-2,5-dione?
3-[(E)-7-hydroxyoct-1-enyl]-4-methylfuran-2,5-dione has a molecular weight of 238.28 g/mol, XLogP of 1.88, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-7-hydroxyoct-1-enyl]-4-methylfuran-2,5-dione is sourced from PubChem (CID 11564943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).