(2,5-dioxofuran-3-yl) (9Z,12Z)-octadeca-9,12-dienoate

C22H32O5 — CID 88737585

IUPAC(2,5-dioxofuran-3-yl) (9Z,12Z)-octadeca-9,12-dienoate
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)OC1=CC(=O)OC1=O
InChIInChI=1S/C22H32O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)26-19-18-21(24)27-22(19)25/h6-7,9-10,18H,2-5,8,11-17H2,1H3/b7-6-,10-9-
InChIKeyPKVJEDFAQVJCDL-HZJYTTRNSA-N
MW376.49 g/mol
LogP5.31
Rot. Bonds15

About (2,5-dioxofuran-3-yl) (9Z,12Z)-octadeca-9,12-dienoate

(2,5-dioxofuran-3-yl) (9Z,12Z)-octadeca-9,12-dienoate (PubChem CID 88737585) has the molecular formula C22H32O5 and a molecular weight of 376.49 g/mol. Its IUPAC name is (2,5-dioxofuran-3-yl) (9Z,12Z)-octadeca-9,12-dienoate.

Molecular Properties

Compound Name(2,5-dioxofuran-3-yl) (9Z,12Z)-octadeca-9,12-dienoate
PubChem CID88737585
Molecular FormulaC22H32O5
Molecular Weight376.49 g/mol
Exact Mass376.22
IUPAC Name(2,5-dioxofuran-3-yl) (9Z,12Z)-octadeca-9,12-dienoate
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)OC1=CC(=O)OC1=O
InChIInChI=1S/C22H32O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)26-19-18-21(24)27-22(19)25/h6-7,9-10,18H,2-5,8,11-17H2,1H3/b7-6-,10-9-
InChIKeyPKVJEDFAQVJCDL-HZJYTTRNSA-N
XLogP5.31
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.49
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 (2,5-dioxofuran-3-yl) (9Z,12Z)-octadeca-9,12-dienoate?
The IUPAC name of (2,5-dioxofuran-3-yl) (9Z,12Z)-octadeca-9,12-dienoate (CID 88737585) is (2,5-dioxofuran-3-yl) (9Z,12Z)-octadeca-9,12-dienoate.
What is the SMILES notation for (2,5-dioxofuran-3-yl) (9Z,12Z)-octadeca-9,12-dienoate?
The canonical SMILES for (2,5-dioxofuran-3-yl) (9Z,12Z)-octadeca-9,12-dienoate is CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC1=CC(=O)OC1=O.
What is the InChIKey of (2,5-dioxofuran-3-yl) (9Z,12Z)-octadeca-9,12-dienoate?
The InChIKey is PKVJEDFAQVJCDL-HZJYTTRNSA-N. The full InChI is InChI=1S/C22H32O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)26-19-18-21(24)27-22(19)25/h6-7,9-10,18H,2-5,8,11-17H2,1H3/b7-6-,10-9-.
What are the key properties of (2,5-dioxofuran-3-yl) (9Z,12Z)-octadeca-9,12-dienoate?
(2,5-dioxofuran-3-yl) (9Z,12Z)-octadeca-9,12-dienoate has a molecular weight of 376.49 g/mol, XLogP of 5.31, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxofuran-3-yl) (9Z,12Z)-octadeca-9,12-dienoate is sourced from PubChem (CID 88737585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).