ethyl octadeca-5,10,12-trienoate

C20H34O2 — CID 71346061

IUPACethyl octadeca-5,10,12-trienoate
SMILESCCCCCC=CC=CCCCC=CCCCC(=O)OCC
InChIInChI=1S/C20H34O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22-4-2/h8-11,15-16H,3-7,12-14,17-19H2,1-2H3
InChIKeyZQWAAUSQQHFZLL-UHFFFAOYSA-N
MW306.49 g/mol
LogP6.14
Rot. Bonds14

About ethyl octadeca-5,10,12-trienoate

ethyl octadeca-5,10,12-trienoate (PubChem CID 71346061) has the molecular formula C20H34O2 and a molecular weight of 306.49 g/mol. Its IUPAC name is ethyl octadeca-5,10,12-trienoate.

Molecular Properties

Compound Nameethyl octadeca-5,10,12-trienoate
PubChem CID71346061
Molecular FormulaC20H34O2
Molecular Weight306.49 g/mol
Exact Mass306.26
IUPAC Nameethyl octadeca-5,10,12-trienoate
SMILESCCCCCC=CC=CCCCC=CCCCC(=O)OCC
InChIInChI=1S/C20H34O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22-4-2/h8-11,15-16H,3-7,12-14,17-19H2,1-2H3
InChIKeyZQWAAUSQQHFZLL-UHFFFAOYSA-N
XLogP6.14
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.49
LogP ≤ 56.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethyl octadeca-9,11-dienoate
CID 71333061
ethyl (5Z,7E)-dodeca-5,7-dienoate
CID 14633807
ethyl (Z)-icos-9-enoate
CID 72941815
ethyl octadec-8-enoate
CID 71350628
CID 175771564
CID 175771564
ethyl (6E,9Z,12E)-octadeca-6,9,12-trienoate
CID 124933434
ethyl (E)-tridec-4-enoate
CID 10944557
ethyl (11Z)-icosa-11,14-dienoate
CID 77134635
ethyl (Z)-octadec-9-enoate;propanoic acid
CID 86601844
ethyl 18-octadecanoyloxyoctadec-9-enoate
CID 85380657
ethyl octadec-9-enoate;octadec-9-enoic acid
CID 173380169
ethyl (Z)-octadec-9-enoate;(Z)-octadec-9-enoic acid
CID 135354246

Frequently Asked Questions

What is the IUPAC name of ethyl octadeca-5,10,12-trienoate?
The IUPAC name of ethyl octadeca-5,10,12-trienoate (CID 71346061) is ethyl octadeca-5,10,12-trienoate.
What is the SMILES notation for ethyl octadeca-5,10,12-trienoate?
The canonical SMILES for ethyl octadeca-5,10,12-trienoate is CCCCCC=CC=CCCCC=CCCCC(=O)OCC.
What is the InChIKey of ethyl octadeca-5,10,12-trienoate?
The InChIKey is ZQWAAUSQQHFZLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22-4-2/h8-11,15-16H,3-7,12-14,17-19H2,1-2H3.
What are the key properties of ethyl octadeca-5,10,12-trienoate?
ethyl octadeca-5,10,12-trienoate has a molecular weight of 306.49 g/mol, XLogP of 6.14, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl octadeca-5,10,12-trienoate is sourced from PubChem (CID 71346061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).