ethyl icosa-5,8,11,14,17-pentaenoate

C22H34O2 — CID 3298

IUPACethyl icosa-5,8,11,14,17-pentaenoate
SMILESCCC=CCC=CCC=CCC=CCC=CCCCC(=O)OCC
InChIInChI=1S/C22H34O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24-4-2/h5-6,8-9,11-12,14-15,17-18H,3-4,7,10,13,16,19-21H2,1-2H3
InChIKeySSQPWTVBQMWLSZ-UHFFFAOYSA-N
MW330.51 g/mol
LogP6.47
Rot. Bonds14

About ethyl icosa-5,8,11,14,17-pentaenoate

ethyl icosa-5,8,11,14,17-pentaenoate (PubChem CID 3298) has the molecular formula C22H34O2 and a molecular weight of 330.51 g/mol. Its IUPAC name is ethyl icosa-5,8,11,14,17-pentaenoate.

Molecular Properties

Compound Nameethyl icosa-5,8,11,14,17-pentaenoate
PubChem CID3298
Molecular FormulaC22H34O2
Molecular Weight330.51 g/mol
Exact Mass330.26
IUPAC Nameethyl icosa-5,8,11,14,17-pentaenoate
SMILESCCC=CCC=CCC=CCC=CCC=CCCCC(=O)OCC
InChIInChI=1S/C22H34O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24-4-2/h5-6,8-9,11-12,14-15,17-18H,3-4,7,10,13,16,19-21H2,1-2H3
InChIKeySSQPWTVBQMWLSZ-UHFFFAOYSA-N
XLogP6.47
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.51
LogP ≤ 56.47
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'}

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Frequently Asked Questions

What is the IUPAC name of ethyl icosa-5,8,11,14,17-pentaenoate?
The IUPAC name of ethyl icosa-5,8,11,14,17-pentaenoate (CID 3298) is ethyl icosa-5,8,11,14,17-pentaenoate.
What is the SMILES notation for ethyl icosa-5,8,11,14,17-pentaenoate?
The canonical SMILES for ethyl icosa-5,8,11,14,17-pentaenoate is CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OCC.
What is the InChIKey of ethyl icosa-5,8,11,14,17-pentaenoate?
The InChIKey is SSQPWTVBQMWLSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24-4-2/h5-6,8-9,11-12,14-15,17-18H,3-4,7,10,13,16,19-21H2,1-2H3.
What are the key properties of ethyl icosa-5,8,11,14,17-pentaenoate?
ethyl icosa-5,8,11,14,17-pentaenoate has a molecular weight of 330.51 g/mol, XLogP of 6.47, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl icosa-5,8,11,14,17-pentaenoate is sourced from PubChem (CID 3298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).