ethyl 2-propoxyicosa-4,8,11,14,17-pentaenoate

C25H40O3 — CID 72538088

IUPACethyl 2-propoxyicosa-4,8,11,14,17-pentaenoate
SMILESCCC=CCC=CCC=CCC=CCCC=CCC(OCCC)C(=O)OCC
InChIInChI=1S/C25H40O3/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24(28-23-5-2)25(26)27-6-3/h7-8,10-11,13-14,16-17,20-21,24H,4-6,9,12,15,18-19,22-23H2,1-3H3
InChIKeyWMEDTCUDABWALY-UHFFFAOYSA-N
MW388.59 g/mol
LogP6.88
Rot. Bonds17

About ethyl 2-propoxyicosa-4,8,11,14,17-pentaenoate

ethyl 2-propoxyicosa-4,8,11,14,17-pentaenoate (PubChem CID 72538088) has the molecular formula C25H40O3 and a molecular weight of 388.59 g/mol. Its IUPAC name is ethyl 2-propoxyicosa-4,8,11,14,17-pentaenoate.

Molecular Properties

Compound Nameethyl 2-propoxyicosa-4,8,11,14,17-pentaenoate
PubChem CID72538088
Molecular FormulaC25H40O3
Molecular Weight388.59 g/mol
Exact Mass388.30
IUPAC Nameethyl 2-propoxyicosa-4,8,11,14,17-pentaenoate
SMILESCCC=CCC=CCC=CCC=CCCC=CCC(OCCC)C(=O)OCC
InChIInChI=1S/C25H40O3/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24(28-23-5-2)25(26)27-6-3/h7-8,10-11,13-14,16-17,20-21,24H,4-6,9,12,15,18-19,22-23H2,1-3H3
InChIKeyWMEDTCUDABWALY-UHFFFAOYSA-N
XLogP6.88
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.59
LogP ≤ 56.88
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 (5Z,8Z,11Z,14Z,17Z)-2-propoxyicosa-5,8,11,14,17-pentaenoate
CID 59187767
ethyl (9Z,12Z,15Z)-2-propoxyoctadeca-9,12,15-trienoate
CID 59187789
ethyl (4E,8Z,11Z,14Z,17Z)-2-propylicosa-4,8,11,14,17-pentaenoate
CID 59187782
ethyl (4E,7Z)-8-(3-methylspiro[5.5]undeca-1,4,7,10-tetraen-3-yl)-2-propoxyocta-4,7-dienoate
CID 70918886
ethyl (4E,8Z,11Z,14Z,17Z)-2-ethylsulfanylicosa-4,8,11,14,17-pentaenoate
CID 59187798
ethyl (2R)-2-ethyldocosa-4,7,10,13,16,19-hexaenoate
CID 91354101
ethyl (11Z,14Z,17Z)-2-ethoxyicosa-11,14,17-trienoate
CID 59187783
1,3-dihydroxypropan-2-yl (4E,7E,10E,13E,16E,19E)-2-ethoxydocosa-4,7,10,13,16,19-hexaenoate
CID 87472677
ethyl 2-methoxyoctadeca-9,12,15-trienoate
CID 72538133
ethyl (4E,7Z,10Z,13Z,16Z,19Z)-2-methylsulfanyldocosa-4,7,10,13,16,19-hexaenoate
CID 59187756
ethyl (2E,4E,8Z,11Z,14Z,17Z)-icosa-2,4,8,11,14,17-hexaenoate
CID 25010677
2-[(5Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]butanoic acid
CID 118643971

Frequently Asked Questions

What is the IUPAC name of ethyl 2-propoxyicosa-4,8,11,14,17-pentaenoate?
The IUPAC name of ethyl 2-propoxyicosa-4,8,11,14,17-pentaenoate (CID 72538088) is ethyl 2-propoxyicosa-4,8,11,14,17-pentaenoate.
What is the SMILES notation for ethyl 2-propoxyicosa-4,8,11,14,17-pentaenoate?
The canonical SMILES for ethyl 2-propoxyicosa-4,8,11,14,17-pentaenoate is CCC=CCC=CCC=CCC=CCCC=CCC(OCCC)C(=O)OCC.
What is the InChIKey of ethyl 2-propoxyicosa-4,8,11,14,17-pentaenoate?
The InChIKey is WMEDTCUDABWALY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H40O3/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24(28-23-5-2)25(26)27-6-3/h7-8,10-11,13-14,16-17,20-21,24H,4-6,9,12,15,18-19,22-23H2,1-3H3.
What are the key properties of ethyl 2-propoxyicosa-4,8,11,14,17-pentaenoate?
ethyl 2-propoxyicosa-4,8,11,14,17-pentaenoate has a molecular weight of 388.59 g/mol, XLogP of 6.88, 17 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-propoxyicosa-4,8,11,14,17-pentaenoate is sourced from PubChem (CID 72538088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).