3-[(E)-12-oxotridec-4-en-3-yl]oxolane-2,5-dione

C17H26O4 — CID 90440244

IUPAC3-[(E)-12-oxotridec-4-en-3-yl]oxolane-2,5-dione
SMILESCCC(/C=C/CCCCCCC(C)=O)C1CC(=O)OC1=O
InChIInChI=1S/C17H26O4/c1-3-14(15-12-16(19)21-17(15)20)11-9-7-5-4-6-8-10-13(2)18/h9,11,14-15H,3-8,10,12H2,1-2H3/b11-9+
InChIKeyJJUQAGHDYLQQJT-PKNBQFBNSA-N
MW294.39 g/mol
LogP3.59
Rot. Bonds10

About 3-[(E)-12-oxotridec-4-en-3-yl]oxolane-2,5-dione

3-[(E)-12-oxotridec-4-en-3-yl]oxolane-2,5-dione (PubChem CID 90440244) has the molecular formula C17H26O4 and a molecular weight of 294.39 g/mol. Its IUPAC name is 3-[(E)-12-oxotridec-4-en-3-yl]oxolane-2,5-dione.

Molecular Properties

Compound Name3-[(E)-12-oxotridec-4-en-3-yl]oxolane-2,5-dione
PubChem CID90440244
Molecular FormulaC17H26O4
Molecular Weight294.39 g/mol
Exact Mass294.18
IUPAC Name3-[(E)-12-oxotridec-4-en-3-yl]oxolane-2,5-dione
SMILESCCC(/C=C/CCCCCCC(C)=O)C1CC(=O)OC1=O
InChIInChI=1S/C17H26O4/c1-3-14(15-12-16(19)21-17(15)20)11-9-7-5-4-6-8-10-13(2)18/h9,11,14-15H,3-8,10,12H2,1-2H3/b11-9+
InChIKeyJJUQAGHDYLQQJT-PKNBQFBNSA-N
XLogP3.59
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.39
LogP ≤ 53.59
H-Bond Donors ≤ 50
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(E)-12-oxotridec-4-en-3-yl]oxolane-2,5-dione?
The IUPAC name of 3-[(E)-12-oxotridec-4-en-3-yl]oxolane-2,5-dione (CID 90440244) is 3-[(E)-12-oxotridec-4-en-3-yl]oxolane-2,5-dione.
What is the SMILES notation for 3-[(E)-12-oxotridec-4-en-3-yl]oxolane-2,5-dione?
The canonical SMILES for 3-[(E)-12-oxotridec-4-en-3-yl]oxolane-2,5-dione is CCC(/C=C/CCCCCCC(C)=O)C1CC(=O)OC1=O.
What is the InChIKey of 3-[(E)-12-oxotridec-4-en-3-yl]oxolane-2,5-dione?
The InChIKey is JJUQAGHDYLQQJT-PKNBQFBNSA-N. The full InChI is InChI=1S/C17H26O4/c1-3-14(15-12-16(19)21-17(15)20)11-9-7-5-4-6-8-10-13(2)18/h9,11,14-15H,3-8,10,12H2,1-2H3/b11-9+.
What are the key properties of 3-[(E)-12-oxotridec-4-en-3-yl]oxolane-2,5-dione?
3-[(E)-12-oxotridec-4-en-3-yl]oxolane-2,5-dione has a molecular weight of 294.39 g/mol, XLogP of 3.59, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-12-oxotridec-4-en-3-yl]oxolane-2,5-dione is sourced from PubChem (CID 90440244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).