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

C17H26O4 — CID 90440247

IUPAC3-[(E)-12-oxotridec-2-en-4-yl]oxolane-2,5-dione
SMILESC/C=C/C(CCCCCCCC(C)=O)C1CC(=O)OC1=O
InChIInChI=1S/C17H26O4/c1-3-9-14(15-12-16(19)21-17(15)20)11-8-6-4-5-7-10-13(2)18/h3,9,14-15H,4-8,10-12H2,1-2H3/b9-3+
InChIKeyQQZNSFRABNCBPQ-YCRREMRBSA-N
MW294.39 g/mol
LogP3.59
Rot. Bonds10

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

3-[(E)-12-oxotridec-2-en-4-yl]oxolane-2,5-dione (PubChem CID 90440247) has the molecular formula C17H26O4 and a molecular weight of 294.39 g/mol. Its IUPAC name is 3-[(E)-12-oxotridec-2-en-4-yl]oxolane-2,5-dione.

Molecular Properties

Compound Name3-[(E)-12-oxotridec-2-en-4-yl]oxolane-2,5-dione
PubChem CID90440247
Molecular FormulaC17H26O4
Molecular Weight294.39 g/mol
Exact Mass294.18
IUPAC Name3-[(E)-12-oxotridec-2-en-4-yl]oxolane-2,5-dione
SMILESC/C=C/C(CCCCCCCC(C)=O)C1CC(=O)OC1=O
InChIInChI=1S/C17H26O4/c1-3-9-14(15-12-16(19)21-17(15)20)11-8-6-4-5-7-10-13(2)18/h3,9,14-15H,4-8,10-12H2,1-2H3/b9-3+
InChIKeyQQZNSFRABNCBPQ-YCRREMRBSA-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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Related Compounds

9-(2,5-dioxooxolan-3-yl)octadec-10-enoic acid
CID 72559719
3-[(7E,9Z)-18-cyclopropyl-18-oxooctadeca-7,9-dien-6-yl]oxolane-2,5-dione
CID 176945760
3-[(7E,9Z)-18-cyclobutyl-18-oxooctadeca-7,9-dien-6-yl]oxolane-2,5-dione
CID 176945788
3-hept-1-en-3-yloxolane-2,5-dione;3-hex-1-en-3-yloxolane-2,5-dione
CID 157064477
3-(10-oxoundec-2-enyl)oxolane-2,5-dione
CID 123535147
3-octadecan-8-yloxolane-2,5-dione
CID 150546786
3-(10-methyltetradec-7-en-6-yl)oxolane-2,5-dione
CID 134320042
3-octadecan-2-yloxolane-2,5-dione
CID 86037827
3-hexadecan-4-yloxolane-2,5-dione
CID 152596663
(E)-11-[(E)-10-(2,5-dioxooxolan-3-yl)octadec-6-en-8-yl]peroxyoctadec-12-enoic acid
CID 59779248
3-[(3E)-4,8-dimethylnona-3,7-dien-2-yl]oxolane-2,5-dione
CID 118687381
11-(1-carboxyheptadec-11-en-8-ylperoxy)-9-(2,5-dioxooxolan-3-yl)octadec-12-enoic acid
CID 72526188

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-12-oxotridec-2-en-4-yl]oxolane-2,5-dione?
The IUPAC name of 3-[(E)-12-oxotridec-2-en-4-yl]oxolane-2,5-dione (CID 90440247) is 3-[(E)-12-oxotridec-2-en-4-yl]oxolane-2,5-dione.
What is the SMILES notation for 3-[(E)-12-oxotridec-2-en-4-yl]oxolane-2,5-dione?
The canonical SMILES for 3-[(E)-12-oxotridec-2-en-4-yl]oxolane-2,5-dione is C/C=C/C(CCCCCCCC(C)=O)C1CC(=O)OC1=O.
What is the InChIKey of 3-[(E)-12-oxotridec-2-en-4-yl]oxolane-2,5-dione?
The InChIKey is QQZNSFRABNCBPQ-YCRREMRBSA-N. The full InChI is InChI=1S/C17H26O4/c1-3-9-14(15-12-16(19)21-17(15)20)11-8-6-4-5-7-10-13(2)18/h3,9,14-15H,4-8,10-12H2,1-2H3/b9-3+.
What are the key properties of 3-[(E)-12-oxotridec-2-en-4-yl]oxolane-2,5-dione?
3-[(E)-12-oxotridec-2-en-4-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-2-en-4-yl]oxolane-2,5-dione is sourced from PubChem (CID 90440247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).