ethyl 2,2-diethyldocosa-4,7,10,13,16,19-hexaenoate

C28H44O2 — CID 90884672

IUPACethyl 2,2-diethyldocosa-4,7,10,13,16,19-hexaenoate
SMILESCCC=CCC=CCC=CCC=CCC=CCC=CCC(CC)(CC)C(=O)OCC
InChIInChI=1S/C28H44O2/c1-5-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-28(6-2,7-3)27(29)30-8-4/h9-10,12-13,15-16,18-19,21-22,24-25H,5-8,11,14,17,20,23,26H2,1-4H3
InChIKeyBEEQDTLLGIIRME-UHFFFAOYSA-N
MW412.66 g/mol
LogP8.44
Rot. Bonds17

About ethyl 2,2-diethyldocosa-4,7,10,13,16,19-hexaenoate

ethyl 2,2-diethyldocosa-4,7,10,13,16,19-hexaenoate (PubChem CID 90884672) has the molecular formula C28H44O2 and a molecular weight of 412.66 g/mol. Its IUPAC name is ethyl 2,2-diethyldocosa-4,7,10,13,16,19-hexaenoate.

Molecular Properties

Compound Nameethyl 2,2-diethyldocosa-4,7,10,13,16,19-hexaenoate
PubChem CID90884672
Molecular FormulaC28H44O2
Molecular Weight412.66 g/mol
Exact Mass412.33
IUPAC Nameethyl 2,2-diethyldocosa-4,7,10,13,16,19-hexaenoate
SMILESCCC=CCC=CCC=CCC=CCC=CCC=CCC(CC)(CC)C(=O)OCC
InChIInChI=1S/C28H44O2/c1-5-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-28(6-2,7-3)27(29)30-8-4/h9-10,12-13,15-16,18-19,21-22,24-25H,5-8,11,14,17,20,23,26H2,1-4H3
InChIKeyBEEQDTLLGIIRME-UHFFFAOYSA-N
XLogP8.44
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.66
LogP ≤ 58.44
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

Icosapent Ethyl
CID 9831415
Hex-3-enyl 2-ethylbutanoate
CID 6366381
5,8,11,14,17-Eicosapentaenoic acid, ethyl ester
CID 5353613
Docosahexaenoic acid ethyl ester
CID 9831416
Ethyl 3-Cyclopentene-1-carboxylate
CID 5314991
(Z)-5-Decenyl 3-methylbutanoate
CID 15693827
Ethyl (e)-7-methyl-4-nonenoate
CID 164576919
Isopropyl (e)-7-methyl-4-nonenoate
CID 164576926
4,7,10,13,16,19-Docosahexaenoic acid ethyl ester
CID 6381521
Butanoic acid, 2-ethyl-, 3-hexenyl ester, (Z)-
CID 20836301
Ethyl 4,7,10,13,16,19-docosahexaenoate
CID 121839
Ethyl icosa-5,8,11,14,17-pentaenoate
CID 3298

Frequently Asked Questions

What is the IUPAC name of ethyl 2,2-diethyldocosa-4,7,10,13,16,19-hexaenoate?
The IUPAC name of ethyl 2,2-diethyldocosa-4,7,10,13,16,19-hexaenoate (CID 90884672) is ethyl 2,2-diethyldocosa-4,7,10,13,16,19-hexaenoate.
What is the SMILES notation for ethyl 2,2-diethyldocosa-4,7,10,13,16,19-hexaenoate?
The canonical SMILES for ethyl 2,2-diethyldocosa-4,7,10,13,16,19-hexaenoate is CCC=CCC=CCC=CCC=CCC=CCC=CCC(CC)(CC)C(=O)OCC.
What is the InChIKey of ethyl 2,2-diethyldocosa-4,7,10,13,16,19-hexaenoate?
The InChIKey is BEEQDTLLGIIRME-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H44O2/c1-5-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-28(6-2,7-3)27(29)30-8-4/h9-10,12-13,15-16,18-19,21-22,24-25H,5-8,11,14,17,20,23,26H2,1-4H3.
What are the key properties of ethyl 2,2-diethyldocosa-4,7,10,13,16,19-hexaenoate?
ethyl 2,2-diethyldocosa-4,7,10,13,16,19-hexaenoate has a molecular weight of 412.66 g/mol, XLogP of 8.44, 17 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,2-diethyldocosa-4,7,10,13,16,19-hexaenoate is sourced from PubChem (CID 90884672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).