methyl (5E,8E,11E)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoate

C21H34O3 — CID 13049246

IUPACmethyl (5E,8E,11E)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoate
SMILESCCCCCC1OC1C/C=C/C/C=C/C/C=C/CCCC(=O)OC
InChIInChI=1S/C21H34O3/c1-3-4-13-16-19-20(24-19)17-14-11-9-7-5-6-8-10-12-15-18-21(22)23-2/h5,7-8,10-11,14,19-20H,3-4,6,9,12-13,15-18H2,1-2H3/b7-5+,10-8+,14-11+
InChIKeyMQCWCUDQEBWUAM-FIPVAMSJSA-N
MW334.50 g/mol
LogP5.52
Rot. Bonds14

About methyl (5E,8E,11E)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoate

methyl (5E,8E,11E)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoate (PubChem CID 13049246) has the molecular formula C21H34O3 and a molecular weight of 334.50 g/mol. Its IUPAC name is methyl (5E,8E,11E)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoate.

Molecular Properties

Compound Namemethyl (5E,8E,11E)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoate
PubChem CID13049246
Molecular FormulaC21H34O3
Molecular Weight334.50 g/mol
Exact Mass334.25
IUPAC Namemethyl (5E,8E,11E)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoate
SMILESCCCCCC1OC1C/C=C/C/C=C/C/C=C/CCCC(=O)OC
InChIInChI=1S/C21H34O3/c1-3-4-13-16-19-20(24-19)17-14-11-9-7-5-6-8-10-12-15-18-21(22)23-2/h5,7-8,10-11,14,19-20H,3-4,6,9,12-13,15-18H2,1-2H3/b7-5+,10-8+,14-11+
InChIKeyMQCWCUDQEBWUAM-FIPVAMSJSA-N
XLogP5.52
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
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 methyl (5E,8E,11E)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoate?
The IUPAC name of methyl (5E,8E,11E)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoate (CID 13049246) is methyl (5E,8E,11E)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoate.
What is the SMILES notation for methyl (5E,8E,11E)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoate?
The canonical SMILES for methyl (5E,8E,11E)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoate is CCCCCC1OC1C/C=C/C/C=C/C/C=C/CCCC(=O)OC.
What is the InChIKey of methyl (5E,8E,11E)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoate?
The InChIKey is MQCWCUDQEBWUAM-FIPVAMSJSA-N. The full InChI is InChI=1S/C21H34O3/c1-3-4-13-16-19-20(24-19)17-14-11-9-7-5-6-8-10-12-15-18-21(22)23-2/h5,7-8,10-11,14,19-20H,3-4,6,9,12-13,15-18H2,1-2H3/b7-5+,10-8+,14-11+.
What are the key properties of methyl (5E,8E,11E)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoate?
methyl (5E,8E,11E)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoate has a molecular weight of 334.50 g/mol, XLogP of 5.52, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5E,8E,11E)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoate is sourced from PubChem (CID 13049246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).