2-(dimethylamino)ethyl docosa-4,7,10,13,16,19-hexaenoate

C26H41NO2 — CID 54467416

IUPAC2-(dimethylamino)ethyl docosa-4,7,10,13,16,19-hexaenoate
SMILESCCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OCCN(C)C
InChIInChI=1S/C26H41NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-26(28)29-25-24-27(2)3/h5-6,8-9,11-12,14-15,17-18,20-21H,4,7,10,13,16,19,22-25H2,1-3H3
InChIKeyXFXFXZRLRKOUNA-UHFFFAOYSA-N
MW399.62 g/mol
LogP6.57
Rot. Bonds17

About 2-(dimethylamino)ethyl docosa-4,7,10,13,16,19-hexaenoate

2-(dimethylamino)ethyl docosa-4,7,10,13,16,19-hexaenoate (PubChem CID 54467416) has the molecular formula C26H41NO2 and a molecular weight of 399.62 g/mol. Its IUPAC name is 2-(dimethylamino)ethyl docosa-4,7,10,13,16,19-hexaenoate.

Molecular Properties

Compound Name2-(dimethylamino)ethyl docosa-4,7,10,13,16,19-hexaenoate
PubChem CID54467416
Molecular FormulaC26H41NO2
Molecular Weight399.62 g/mol
Exact Mass399.31
IUPAC Name2-(dimethylamino)ethyl docosa-4,7,10,13,16,19-hexaenoate
SMILESCCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OCCN(C)C
InChIInChI=1S/C26H41NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-26(28)29-25-24-27(2)3/h5-6,8-9,11-12,14-15,17-18,20-21H,4,7,10,13,16,19,22-25H2,1-3H3
InChIKeyXFXFXZRLRKOUNA-UHFFFAOYSA-N
XLogP6.57
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.62
LogP ≤ 56.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[2-(dimethylamino)ethoxy]ethoxy]ethyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
CID 143847746
ethyl (4Z,7E,10E,13Z,16E,19E)-docosa-4,7,10,13,16,19-hexaenoate
CID 53249755
nona-3,6-dienyl butanoate
CID 175586179
[(9Z,12Z,15Z)-octadeca-9,12,15-trienyl] 8-[3-[2-(dimethylamino)ethyl-[3-[8-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoxy]-8-oxooctoxy]-3-oxopropyl]amino]propanoyloxy]octanoate
CID 164814215
15-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxypentadecanoic acid
CID 171117684
prop-2-enyl docosa-4,7,10,13,16,19-hexaenoate
CID 91333879
prop-2-enyl (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
CID 87748807
bis[2-(dimethylamino)ethyl] octadec-9-enedioate
CID 123953757
methyl (4E,7E)-deca-4,7-dienoate
CID 102118317
2-(dimethylamino)ethyl (13Z,16Z)-4-[(9Z,12Z)-octadeca-9,12-dienyl]docosa-13,16-dienoate
CID 58069623
(2-aminoacetyl) (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
CID 163810867
aminomethyl (Z)-hept-4-enoate
CID 163532586

Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)ethyl docosa-4,7,10,13,16,19-hexaenoate?
The IUPAC name of 2-(dimethylamino)ethyl docosa-4,7,10,13,16,19-hexaenoate (CID 54467416) is 2-(dimethylamino)ethyl docosa-4,7,10,13,16,19-hexaenoate.
What is the SMILES notation for 2-(dimethylamino)ethyl docosa-4,7,10,13,16,19-hexaenoate?
The canonical SMILES for 2-(dimethylamino)ethyl docosa-4,7,10,13,16,19-hexaenoate is CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OCCN(C)C.
What is the InChIKey of 2-(dimethylamino)ethyl docosa-4,7,10,13,16,19-hexaenoate?
The InChIKey is XFXFXZRLRKOUNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H41NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-26(28)29-25-24-27(2)3/h5-6,8-9,11-12,14-15,17-18,20-21H,4,7,10,13,16,19,22-25H2,1-3H3.
What are the key properties of 2-(dimethylamino)ethyl docosa-4,7,10,13,16,19-hexaenoate?
2-(dimethylamino)ethyl docosa-4,7,10,13,16,19-hexaenoate has a molecular weight of 399.62 g/mol, XLogP of 6.57, 17 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)ethyl docosa-4,7,10,13,16,19-hexaenoate is sourced from PubChem (CID 54467416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).