(10-oxo-2,5,6,7,8,9-hexahydrooxecin-7-yl) tridecanoate

C22H38O4 — CID 163102197

IUPAC(10-oxo-2,5,6,7,8,9-hexahydrooxecin-7-yl) tridecanoate
SMILESCCCCCCCCCCCCC(=O)OC1CCC=CCOC(=O)CC1
InChIInChI=1S/C22H38O4/c1-2-3-4-5-6-7-8-9-10-13-16-22(24)26-20-15-12-11-14-19-25-21(23)18-17-20/h11,14,20H,2-10,12-13,15-19H2,1H3
InChIKeyWHOHJKFQKCSVPQ-UHFFFAOYSA-N
MW366.54 g/mol
LogP5.88
Rot. Bonds12

About (10-oxo-2,5,6,7,8,9-hexahydrooxecin-7-yl) tridecanoate

(10-oxo-2,5,6,7,8,9-hexahydrooxecin-7-yl) tridecanoate (PubChem CID 163102197) has the molecular formula C22H38O4 and a molecular weight of 366.54 g/mol. Its IUPAC name is (10-oxo-2,5,6,7,8,9-hexahydrooxecin-7-yl) tridecanoate.

Molecular Properties

Compound Name(10-oxo-2,5,6,7,8,9-hexahydrooxecin-7-yl) tridecanoate
PubChem CID163102197
Molecular FormulaC22H38O4
Molecular Weight366.54 g/mol
Exact Mass366.28
IUPAC Name(10-oxo-2,5,6,7,8,9-hexahydrooxecin-7-yl) tridecanoate
SMILESCCCCCCCCCCCCC(=O)OC1CCC=CCOC(=O)CC1
InChIInChI=1S/C22H38O4/c1-2-3-4-5-6-7-8-9-10-13-16-22(24)26-20-15-12-11-14-19-25-21(23)18-17-20/h11,14,20H,2-10,12-13,15-19H2,1H3
InChIKeyWHOHJKFQKCSVPQ-UHFFFAOYSA-N
XLogP5.88
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.54
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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(1,1-dimethylazepan-1-ium-4-yl) octadecanoate
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Frequently Asked Questions

What is the IUPAC name of (10-oxo-2,5,6,7,8,9-hexahydrooxecin-7-yl) tridecanoate?
The IUPAC name of (10-oxo-2,5,6,7,8,9-hexahydrooxecin-7-yl) tridecanoate (CID 163102197) is (10-oxo-2,5,6,7,8,9-hexahydrooxecin-7-yl) tridecanoate.
What is the SMILES notation for (10-oxo-2,5,6,7,8,9-hexahydrooxecin-7-yl) tridecanoate?
The canonical SMILES for (10-oxo-2,5,6,7,8,9-hexahydrooxecin-7-yl) tridecanoate is CCCCCCCCCCCCC(=O)OC1CCC=CCOC(=O)CC1.
What is the InChIKey of (10-oxo-2,5,6,7,8,9-hexahydrooxecin-7-yl) tridecanoate?
The InChIKey is WHOHJKFQKCSVPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38O4/c1-2-3-4-5-6-7-8-9-10-13-16-22(24)26-20-15-12-11-14-19-25-21(23)18-17-20/h11,14,20H,2-10,12-13,15-19H2,1H3.
What are the key properties of (10-oxo-2,5,6,7,8,9-hexahydrooxecin-7-yl) tridecanoate?
(10-oxo-2,5,6,7,8,9-hexahydrooxecin-7-yl) tridecanoate has a molecular weight of 366.54 g/mol, XLogP of 5.88, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (10-oxo-2,5,6,7,8,9-hexahydrooxecin-7-yl) tridecanoate is sourced from PubChem (CID 163102197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).