ethyl (2R)-2-ethyldocosa-4,7,10,13,16,19-hexaenoate

C26H40O2 — CID 91354101

IUPACethyl (2R)-2-ethyldocosa-4,7,10,13,16,19-hexaenoate
SMILESCCC=CCC=CCC=CCC=CCC=CCC=CC[C@@H](CC)C(=O)OCC
InChIInChI=1S/C26H40O2/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25(5-2)26(27)28-6-3/h7-8,10-11,13-14,16-17,19-20,22-23,25H,4-6,9,12,15,18,21,24H2,1-3H3/t25-/m1/s1
InChIKeySNGCDUHBJGEQKF-RUZDIDTESA-N
MW384.60 g/mol
LogP7.66
Rot. Bonds16

About ethyl (2R)-2-ethyldocosa-4,7,10,13,16,19-hexaenoate

ethyl (2R)-2-ethyldocosa-4,7,10,13,16,19-hexaenoate (PubChem CID 91354101) has the molecular formula C26H40O2 and a molecular weight of 384.60 g/mol. Its IUPAC name is ethyl (2R)-2-ethyldocosa-4,7,10,13,16,19-hexaenoate.

Molecular Properties

Compound Nameethyl (2R)-2-ethyldocosa-4,7,10,13,16,19-hexaenoate
PubChem CID91354101
Molecular FormulaC26H40O2
Molecular Weight384.60 g/mol
Exact Mass384.30
IUPAC Nameethyl (2R)-2-ethyldocosa-4,7,10,13,16,19-hexaenoate
SMILESCCC=CCC=CCC=CCC=CCC=CCC=CC[C@@H](CC)C(=O)OCC
InChIInChI=1S/C26H40O2/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25(5-2)26(27)28-6-3/h7-8,10-11,13-14,16-17,19-20,22-23,25H,4-6,9,12,15,18,21,24H2,1-3H3/t25-/m1/s1
InChIKeySNGCDUHBJGEQKF-RUZDIDTESA-N
XLogP7.66
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.60
LogP ≤ 57.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethyl (4E,8Z,11Z,14Z,17Z)-2-propylicosa-4,8,11,14,17-pentaenoate
CID 59187782
1,3-dihydroxypropan-2-yl (4E,7E,10E,13E,16E,19E)-2-ethyldocosa-4,7,10,13,16,19-hexaenoate
CID 42605702
ethyl 2-ethyldocosa-7,10,13,16,19-pentaenoate
CID 72538130
ethyl (4E,7Z,10Z,13Z,16Z,19Z)-2-methylsulfanyldocosa-4,7,10,13,16,19-hexaenoate
CID 59187756
ethyl (9Z,12Z,15Z)-2-ethyloctadeca-9,12,15-trienoate
CID 59187765
ethyl 2-methylsulfinyldocosa-4,7,10,13,16,19-hexaenoate
CID 76587937
ethyl (4E,8Z,11Z,14Z,17Z)-2-ethylsulfanylicosa-4,8,11,14,17-pentaenoate
CID 59187798
1,3-dihydroxypropan-2-yl (4E,7E,10E,13E,16E,19E)-2-propyldocosa-4,7,10,13,16,19-hexaenoate
CID 87473933
ethyl 2-propoxyicosa-4,8,11,14,17-pentaenoate
CID 72538088
ethyl 2-ethylbutanoate;λ2-stannane
CID 175348208
(E)-2-ethylhept-4-enoate
CID 23023844
ethyl 2-methylsulfanylicosa-5,8,11,14,17-pentaenoate
CID 72538142

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-ethyldocosa-4,7,10,13,16,19-hexaenoate?
The IUPAC name of ethyl (2R)-2-ethyldocosa-4,7,10,13,16,19-hexaenoate (CID 91354101) is ethyl (2R)-2-ethyldocosa-4,7,10,13,16,19-hexaenoate.
What is the SMILES notation for ethyl (2R)-2-ethyldocosa-4,7,10,13,16,19-hexaenoate?
The canonical SMILES for ethyl (2R)-2-ethyldocosa-4,7,10,13,16,19-hexaenoate is CCC=CCC=CCC=CCC=CCC=CCC=CC[C@@H](CC)C(=O)OCC.
What is the InChIKey of ethyl (2R)-2-ethyldocosa-4,7,10,13,16,19-hexaenoate?
The InChIKey is SNGCDUHBJGEQKF-RUZDIDTESA-N. The full InChI is InChI=1S/C26H40O2/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25(5-2)26(27)28-6-3/h7-8,10-11,13-14,16-17,19-20,22-23,25H,4-6,9,12,15,18,21,24H2,1-3H3/t25-/m1/s1.
What are the key properties of ethyl (2R)-2-ethyldocosa-4,7,10,13,16,19-hexaenoate?
ethyl (2R)-2-ethyldocosa-4,7,10,13,16,19-hexaenoate has a molecular weight of 384.60 g/mol, XLogP of 7.66, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-ethyldocosa-4,7,10,13,16,19-hexaenoate is sourced from PubChem (CID 91354101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).