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

C26H40O2 — CID 90712434

IUPACethyl 2,2-dimethyldocosa-4,7,10,13,16,19-hexaenoate
SMILESCCC=CCC=CCC=CCC=CCC=CCC=CCC(C)(C)C(=O)OCC
InChIInChI=1S/C26H40O2/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-26(3,4)25(27)28-6-2/h7-8,10-11,13-14,16-17,19-20,22-23H,5-6,9,12,15,18,21,24H2,1-4H3
InChIKeyGWDGFOKHKQJING-UHFFFAOYSA-N
MW384.60 g/mol
LogP7.66
Rot. Bonds15

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

ethyl 2,2-dimethyldocosa-4,7,10,13,16,19-hexaenoate (PubChem CID 90712434) has the molecular formula C26H40O2 and a molecular weight of 384.60 g/mol. Its IUPAC name is ethyl 2,2-dimethyldocosa-4,7,10,13,16,19-hexaenoate.

Molecular Properties

Compound Nameethyl 2,2-dimethyldocosa-4,7,10,13,16,19-hexaenoate
PubChem CID90712434
Molecular FormulaC26H40O2
Molecular Weight384.60 g/mol
Exact Mass384.30
IUPAC Nameethyl 2,2-dimethyldocosa-4,7,10,13,16,19-hexaenoate
SMILESCCC=CCC=CCC=CCC=CCC=CCC=CCC(C)(C)C(=O)OCC
InChIInChI=1S/C26H40O2/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-26(3,4)25(27)28-6-2/h7-8,10-11,13-14,16-17,19-20,22-23H,5-6,9,12,15,18,21,24H2,1-4H3
InChIKeyGWDGFOKHKQJING-UHFFFAOYSA-N
XLogP7.66
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
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 2,2-dimethyldeca-4,8-dienoate
CID 141012028
ethyl (3Z,6Z)-nona-3,6-dienoate
CID 122667686
ethyl (E)-2,2-dimethylhex-3-enoate
CID 21487406
(4Z,7Z,10Z,13Z,15E,19Z)-17-hydroxy-2,2,17-trimethyldocosa-4,7,10,13,15,19-hexaenoic acid
CID 156679770
diethyl 2-but-2-ynyl-2-[(E)-pent-2-enyl]propanedioate
CID 15890717
diethyl 2,2-bis(hex-3-enyl)propanedioate
CID 139700137
ethyl (4Z,7E,10E,13Z,16E,19E)-docosa-4,7,10,13,16,19-hexaenoate
CID 53249755
diethyl 2-[(E)-4-acetyloxybut-2-enyl]-2-methylpropanedioate
CID 101152407
diethyl 2-[(2Z)-hexa-2,5-dienyl]-2-iodopropanedioate
CID 11035915
ethyl (4E,7Z,10Z,13Z,16Z,19Z)-2-methylsulfanyldocosa-4,7,10,13,16,19-hexaenoate
CID 59187756
ethyl (2R)-2-ethyldocosa-4,7,10,13,16,19-hexaenoate
CID 91354101
ethane;ethyl 2-bromo-2-methylpropanoate
CID 142239978

Frequently Asked Questions

What is the IUPAC name of ethyl 2,2-dimethyldocosa-4,7,10,13,16,19-hexaenoate?
The IUPAC name of ethyl 2,2-dimethyldocosa-4,7,10,13,16,19-hexaenoate (CID 90712434) is ethyl 2,2-dimethyldocosa-4,7,10,13,16,19-hexaenoate.
What is the SMILES notation for ethyl 2,2-dimethyldocosa-4,7,10,13,16,19-hexaenoate?
The canonical SMILES for ethyl 2,2-dimethyldocosa-4,7,10,13,16,19-hexaenoate is CCC=CCC=CCC=CCC=CCC=CCC=CCC(C)(C)C(=O)OCC.
What is the InChIKey of ethyl 2,2-dimethyldocosa-4,7,10,13,16,19-hexaenoate?
The InChIKey is GWDGFOKHKQJING-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H40O2/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-26(3,4)25(27)28-6-2/h7-8,10-11,13-14,16-17,19-20,22-23H,5-6,9,12,15,18,21,24H2,1-4H3.
What are the key properties of ethyl 2,2-dimethyldocosa-4,7,10,13,16,19-hexaenoate?
ethyl 2,2-dimethyldocosa-4,7,10,13,16,19-hexaenoate has a molecular weight of 384.60 g/mol, XLogP of 7.66, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,2-dimethyldocosa-4,7,10,13,16,19-hexaenoate is sourced from PubChem (CID 90712434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).