oxiran-2-ylmethyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate

C21H34O3 — CID 23624907

IUPACoxiran-2-ylmethyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
SMILESCC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OCC1CO1
InChIInChI=1S/C21H34O3/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/h3-4,6-7,9-10,20H,2,5,8,11-19H2,1H3/b4-3-,7-6-,10-9-
InChIKeySGFJJNBUMXQSMU-PDBXOOCHSA-N
MW334.50 g/mol
LogP5.52
Rot. Bonds15

About oxiran-2-ylmethyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate

oxiran-2-ylmethyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate (PubChem CID 23624907) has the molecular formula C21H34O3 and a molecular weight of 334.50 g/mol. Its IUPAC name is oxiran-2-ylmethyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate.

Molecular Properties

Compound Nameoxiran-2-ylmethyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
PubChem CID23624907
Molecular FormulaC21H34O3
Molecular Weight334.50 g/mol
Exact Mass334.25
IUPAC Nameoxiran-2-ylmethyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
SMILESCC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OCC1CO1
InChIInChI=1S/C21H34O3/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/h3-4,6-7,9-10,20H,2,5,8,11-19H2,1H3/b4-3-,7-6-,10-9-
InChIKeySGFJJNBUMXQSMU-PDBXOOCHSA-N
XLogP5.52
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.50
LogP ≤ 55.52
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,15Z)-octadeca-9,12,15-trienoate?
The IUPAC name of oxiran-2-ylmethyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate (CID 23624907) is oxiran-2-ylmethyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate.
What is the SMILES notation for oxiran-2-ylmethyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate?
The canonical SMILES for oxiran-2-ylmethyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate is CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OCC1CO1.
What is the InChIKey of oxiran-2-ylmethyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate?
The InChIKey is SGFJJNBUMXQSMU-PDBXOOCHSA-N. The full InChI is InChI=1S/C21H34O3/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/h3-4,6-7,9-10,20H,2,5,8,11-19H2,1H3/b4-3-,7-6-,10-9-.
What are the key properties of oxiran-2-ylmethyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate?
oxiran-2-ylmethyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate has a molecular weight of 334.50 g/mol, XLogP of 5.52, 15 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,15Z)-octadeca-9,12,15-trienoate is sourced from PubChem (CID 23624907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).