ethyl (9Z,12Z,15Z)-2-propoxyoctadeca-9,12,15-trienoate

C23H40O3 — CID 59187789

IUPACethyl (9Z,12Z,15Z)-2-propoxyoctadeca-9,12,15-trienoate
SMILESCC/C=C\C/C=C\C/C=C\CCCCCCC(OCCC)C(=O)OCC
InChIInChI=1S/C23H40O3/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22(26-21-5-2)23(24)25-6-3/h7-8,10-11,13-14,22H,4-6,9,12,15-21H2,1-3H3/b8-7-,11-10-,14-13-
InChIKeyGESYTLXYNCKHML-JPFHKJGASA-N
MW364.57 g/mol
LogP6.54
Rot. Bonds17

About ethyl (9Z,12Z,15Z)-2-propoxyoctadeca-9,12,15-trienoate

ethyl (9Z,12Z,15Z)-2-propoxyoctadeca-9,12,15-trienoate (PubChem CID 59187789) has the molecular formula C23H40O3 and a molecular weight of 364.57 g/mol. Its IUPAC name is ethyl (9Z,12Z,15Z)-2-propoxyoctadeca-9,12,15-trienoate.

Molecular Properties

Compound Nameethyl (9Z,12Z,15Z)-2-propoxyoctadeca-9,12,15-trienoate
PubChem CID59187789
Molecular FormulaC23H40O3
Molecular Weight364.57 g/mol
Exact Mass364.30
IUPAC Nameethyl (9Z,12Z,15Z)-2-propoxyoctadeca-9,12,15-trienoate
SMILESCC/C=C\C/C=C\C/C=C\CCCCCCC(OCCC)C(=O)OCC
InChIInChI=1S/C23H40O3/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22(26-21-5-2)23(24)25-6-3/h7-8,10-11,13-14,22H,4-6,9,12,15-21H2,1-3H3/b8-7-,11-10-,14-13-
InChIKeyGESYTLXYNCKHML-JPFHKJGASA-N
XLogP6.54
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.57
LogP ≤ 56.54
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'}

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Related Compounds

ethyl (11Z,14Z,17Z)-2-ethoxyicosa-11,14,17-trienoate
CID 59187783
ethyl (5Z,8Z,11Z,14Z,17Z)-2-propoxyicosa-5,8,11,14,17-pentaenoate
CID 59187767
ethyl 2-methoxyoctadeca-9,12,15-trienoate
CID 72538133
ethyl 2-propoxyicosa-4,8,11,14,17-pentaenoate
CID 72538088
ethyl (9Z,12Z,15Z)-2-ethyloctadeca-9,12,15-trienoate
CID 59187765
ethyl 2-methyloctadeca-9,12,15-trienoate
CID 72538146
ethyl 2-methylicosa-11,14,17-trienoate
CID 72538095
ethyl 2-ethyldocosa-7,10,13,16,19-pentaenoate
CID 72538130
ethyl (7Z,10Z,13Z,16Z,19Z)-2-methylsulfanyldocosa-7,10,13,16,19-pentaenoate
CID 59187788
2-[(5Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]butanoic acid
CID 118643971
(2S)-2-icosa-5,8,11,14,17-pentaenoxybutanoic acid
CID 91030738
2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]butanoic acid
CID 78210211

Frequently Asked Questions

What is the IUPAC name of ethyl (9Z,12Z,15Z)-2-propoxyoctadeca-9,12,15-trienoate?
The IUPAC name of ethyl (9Z,12Z,15Z)-2-propoxyoctadeca-9,12,15-trienoate (CID 59187789) is ethyl (9Z,12Z,15Z)-2-propoxyoctadeca-9,12,15-trienoate.
What is the SMILES notation for ethyl (9Z,12Z,15Z)-2-propoxyoctadeca-9,12,15-trienoate?
The canonical SMILES for ethyl (9Z,12Z,15Z)-2-propoxyoctadeca-9,12,15-trienoate is CC/C=C\C/C=C\C/C=C\CCCCCCC(OCCC)C(=O)OCC.
What is the InChIKey of ethyl (9Z,12Z,15Z)-2-propoxyoctadeca-9,12,15-trienoate?
The InChIKey is GESYTLXYNCKHML-JPFHKJGASA-N. The full InChI is InChI=1S/C23H40O3/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22(26-21-5-2)23(24)25-6-3/h7-8,10-11,13-14,22H,4-6,9,12,15-21H2,1-3H3/b8-7-,11-10-,14-13-.
What are the key properties of ethyl (9Z,12Z,15Z)-2-propoxyoctadeca-9,12,15-trienoate?
ethyl (9Z,12Z,15Z)-2-propoxyoctadeca-9,12,15-trienoate has a molecular weight of 364.57 g/mol, XLogP of 6.54, 17 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (9Z,12Z,15Z)-2-propoxyoctadeca-9,12,15-trienoate is sourced from PubChem (CID 59187789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).