oxiran-2-ylmethyl (9Z,12Z)-octadeca-9,12-dienoate

C21H36O3 — CID 23624908

IUPACoxiran-2-ylmethyl (9Z,12Z)-octadeca-9,12-dienoate
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)OCC1CO1
InChIInChI=1S/C21H36O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(22)24-19-20-18-23-20/h6-7,9-10,20H,2-5,8,11-19H2,1H3/b7-6-,10-9-
InChIKeyLOGTZDQTPQYKEN-HZJYTTRNSA-N
MW336.52 g/mol
LogP5.74
Rot. Bonds16

About oxiran-2-ylmethyl (9Z,12Z)-octadeca-9,12-dienoate

oxiran-2-ylmethyl (9Z,12Z)-octadeca-9,12-dienoate (PubChem CID 23624908) has the molecular formula C21H36O3 and a molecular weight of 336.52 g/mol. Its IUPAC name is oxiran-2-ylmethyl (9Z,12Z)-octadeca-9,12-dienoate.

Molecular Properties

Compound Nameoxiran-2-ylmethyl (9Z,12Z)-octadeca-9,12-dienoate
PubChem CID23624908
Molecular FormulaC21H36O3
Molecular Weight336.52 g/mol
Exact Mass336.27
IUPAC Nameoxiran-2-ylmethyl (9Z,12Z)-octadeca-9,12-dienoate
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)OCC1CO1
InChIInChI=1S/C21H36O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(22)24-19-20-18-23-20/h6-7,9-10,20H,2-5,8,11-19H2,1H3/b7-6-,10-9-
InChIKeyLOGTZDQTPQYKEN-HZJYTTRNSA-N
XLogP5.74
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.52
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of oxiran-2-ylmethyl (9Z,12Z)-octadeca-9,12-dienoate?
The IUPAC name of oxiran-2-ylmethyl (9Z,12Z)-octadeca-9,12-dienoate (CID 23624908) is oxiran-2-ylmethyl (9Z,12Z)-octadeca-9,12-dienoate.
What is the SMILES notation for oxiran-2-ylmethyl (9Z,12Z)-octadeca-9,12-dienoate?
The canonical SMILES for oxiran-2-ylmethyl (9Z,12Z)-octadeca-9,12-dienoate is CCCCC/C=C\C/C=C\CCCCCCCC(=O)OCC1CO1.
What is the InChIKey of oxiran-2-ylmethyl (9Z,12Z)-octadeca-9,12-dienoate?
The InChIKey is LOGTZDQTPQYKEN-HZJYTTRNSA-N. The full InChI is InChI=1S/C21H36O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(22)24-19-20-18-23-20/h6-7,9-10,20H,2-5,8,11-19H2,1H3/b7-6-,10-9-.
What are the key properties of oxiran-2-ylmethyl (9Z,12Z)-octadeca-9,12-dienoate?
oxiran-2-ylmethyl (9Z,12Z)-octadeca-9,12-dienoate has a molecular weight of 336.52 g/mol, XLogP of 5.74, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for oxiran-2-ylmethyl (9Z,12Z)-octadeca-9,12-dienoate is sourced from PubChem (CID 23624908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).