3-octyl-4-prop-2-enylfuran-2,5-dione

C15H22O3 — CID 71418723

IUPAC3-octyl-4-prop-2-enylfuran-2,5-dione
SMILESC=CCC1=C(CCCCCCCC)C(=O)OC1=O
InChIInChI=1S/C15H22O3/c1-3-5-6-7-8-9-11-13-12(10-4-2)14(16)18-15(13)17/h4H,2-3,5-11H2,1H3
InChIKeyNWJDZUMBJXDCNS-UHFFFAOYSA-N
MW250.34 g/mol
LogP3.69
Rot. Bonds9

About 3-octyl-4-prop-2-enylfuran-2,5-dione

3-octyl-4-prop-2-enylfuran-2,5-dione (PubChem CID 71418723) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is 3-octyl-4-prop-2-enylfuran-2,5-dione.

Molecular Properties

Compound Name3-octyl-4-prop-2-enylfuran-2,5-dione
PubChem CID71418723
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Name3-octyl-4-prop-2-enylfuran-2,5-dione
SMILESC=CCC1=C(CCCCCCCC)C(=O)OC1=O
InChIInChI=1S/C15H22O3/c1-3-5-6-7-8-9-11-13-12(10-4-2)14(16)18-15(13)17/h4H,2-3,5-11H2,1H3
InChIKeyNWJDZUMBJXDCNS-UHFFFAOYSA-N
XLogP3.69
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 53.69
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-octyl-4-prop-2-enylfuran-2,5-dione?
The IUPAC name of 3-octyl-4-prop-2-enylfuran-2,5-dione (CID 71418723) is 3-octyl-4-prop-2-enylfuran-2,5-dione.
What is the SMILES notation for 3-octyl-4-prop-2-enylfuran-2,5-dione?
The canonical SMILES for 3-octyl-4-prop-2-enylfuran-2,5-dione is C=CCC1=C(CCCCCCCC)C(=O)OC1=O.
What is the InChIKey of 3-octyl-4-prop-2-enylfuran-2,5-dione?
The InChIKey is NWJDZUMBJXDCNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O3/c1-3-5-6-7-8-9-11-13-12(10-4-2)14(16)18-15(13)17/h4H,2-3,5-11H2,1H3.
What are the key properties of 3-octyl-4-prop-2-enylfuran-2,5-dione?
3-octyl-4-prop-2-enylfuran-2,5-dione has a molecular weight of 250.34 g/mol, XLogP of 3.69, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-octyl-4-prop-2-enylfuran-2,5-dione is sourced from PubChem (CID 71418723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).