piperazin-1-ylmethyl docosa-4,7,10,13,16,19-hexaenoate

C27H42N2O2 — CID 123262993

IUPACpiperazin-1-ylmethyl docosa-4,7,10,13,16,19-hexaenoate
SMILESCCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OCN1CCNCC1
InChIInChI=1S/C27H42N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-27(30)31-26-29-24-22-28-23-25-29/h3-4,6-7,9-10,12-13,15-16,18-19,28H,2,5,8,11,14,17,20-26H2,1H3
InChIKeyJGUIWEKGECRZLJ-UHFFFAOYSA-N
MW426.65 g/mol
LogP5.87
Rot. Bonds16

About piperazin-1-ylmethyl docosa-4,7,10,13,16,19-hexaenoate

piperazin-1-ylmethyl docosa-4,7,10,13,16,19-hexaenoate (PubChem CID 123262993) has the molecular formula C27H42N2O2 and a molecular weight of 426.65 g/mol. Its IUPAC name is piperazin-1-ylmethyl docosa-4,7,10,13,16,19-hexaenoate.

Molecular Properties

Compound Namepiperazin-1-ylmethyl docosa-4,7,10,13,16,19-hexaenoate
PubChem CID123262993
Molecular FormulaC27H42N2O2
Molecular Weight426.65 g/mol
Exact Mass426.32
IUPAC Namepiperazin-1-ylmethyl docosa-4,7,10,13,16,19-hexaenoate
SMILESCCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OCN1CCNCC1
InChIInChI=1S/C27H42N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-27(30)31-26-29-24-22-28-23-25-29/h3-4,6-7,9-10,12-13,15-16,18-19,28H,2,5,8,11,14,17,20-26H2,1H3
InChIKeyJGUIWEKGECRZLJ-UHFFFAOYSA-N
XLogP5.87
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.65
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl (4Z,7E,10E,13Z,16E,19E)-docosa-4,7,10,13,16,19-hexaenoate
CID 53249755
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
methyl (4E,7E)-deca-4,7-dienoate
CID 102118317
(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
2-(dimethylamino)ethyl docosa-4,7,10,13,16,19-hexaenoate
CID 54467416
2,3-bis[[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxy]propyl (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
CID 165308031
(4Z,7Z,10Z)-docosa-4,7,10,13,16,19-hexaenoic acid
CID 118537232
(4E,7Z)-docosa-4,7,10,13,16,19-hexaenoic acid
CID 151038001
(4E,7Z,10E,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoic acid
CID 122652065
(4Z,7E,10Z,13E,16E,19Z)-docosa-4,7,10,13,16,19-hexaenoic acid
CID 122652072

Frequently Asked Questions

What is the IUPAC name of piperazin-1-ylmethyl docosa-4,7,10,13,16,19-hexaenoate?
The IUPAC name of piperazin-1-ylmethyl docosa-4,7,10,13,16,19-hexaenoate (CID 123262993) is piperazin-1-ylmethyl docosa-4,7,10,13,16,19-hexaenoate.
What is the SMILES notation for piperazin-1-ylmethyl docosa-4,7,10,13,16,19-hexaenoate?
The canonical SMILES for piperazin-1-ylmethyl docosa-4,7,10,13,16,19-hexaenoate is CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OCN1CCNCC1.
What is the InChIKey of piperazin-1-ylmethyl docosa-4,7,10,13,16,19-hexaenoate?
The InChIKey is JGUIWEKGECRZLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H42N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-27(30)31-26-29-24-22-28-23-25-29/h3-4,6-7,9-10,12-13,15-16,18-19,28H,2,5,8,11,14,17,20-26H2,1H3.
What are the key properties of piperazin-1-ylmethyl docosa-4,7,10,13,16,19-hexaenoate?
piperazin-1-ylmethyl docosa-4,7,10,13,16,19-hexaenoate has a molecular weight of 426.65 g/mol, XLogP of 5.87, 16 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for piperazin-1-ylmethyl docosa-4,7,10,13,16,19-hexaenoate is sourced from PubChem (CID 123262993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).