prop-2-enyl docosa-4,7,10,13,16,19-hexaenoate

C25H36O2 — CID 91333879

IUPACprop-2-enyl docosa-4,7,10,13,16,19-hexaenoate
SMILESC=CCOC(=O)CCC=CCC=CCC=CCC=CCC=CCC=CCC
InChIInChI=1S/C25H36O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-25(26)27-24-4-2/h4-6,8-9,11-12,14-15,17-18,20-21H,2-3,7,10,13,16,19,22-24H2,1H3
InChIKeyINAGFZQMCJBIFK-UHFFFAOYSA-N
MW368.56 g/mol
LogP7.19
Rot. Bonds16

About prop-2-enyl docosa-4,7,10,13,16,19-hexaenoate

prop-2-enyl docosa-4,7,10,13,16,19-hexaenoate (PubChem CID 91333879) has the molecular formula C25H36O2 and a molecular weight of 368.56 g/mol. Its IUPAC name is prop-2-enyl docosa-4,7,10,13,16,19-hexaenoate.

Molecular Properties

Compound Nameprop-2-enyl docosa-4,7,10,13,16,19-hexaenoate
PubChem CID91333879
Molecular FormulaC25H36O2
Molecular Weight368.56 g/mol
Exact Mass368.27
IUPAC Nameprop-2-enyl docosa-4,7,10,13,16,19-hexaenoate
SMILESC=CCOC(=O)CCC=CCC=CCC=CCC=CCC=CCC=CCC
InChIInChI=1S/C25H36O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-25(26)27-24-4-2/h4-6,8-9,11-12,14-15,17-18,20-21H,2-3,7,10,13,16,19,22-24H2,1H3
InChIKeyINAGFZQMCJBIFK-UHFFFAOYSA-N
XLogP7.19
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.56
LogP ≤ 57.19
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

prop-2-enyl (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
CID 87748807
ethyl (4Z,7E,10E,13Z,16E,19E)-docosa-4,7,10,13,16,19-hexaenoate
CID 53249755
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
bis(nona-2,6-dienyl) butanedioate
CID 172814579
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
2-(dimethylamino)ethyl docosa-4,7,10,13,16,19-hexaenoate
CID 54467416
prop-2-enyl (7Z,10Z,13Z,16Z)-icosa-7,10,13,16,19-pentaenoate
CID 154963431
ethyl (5Z,8Z,11E,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate
CID 169439998
ethyl (5Z,8E,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate
CID 172866485
nona-3,6-dienyl butanoate
CID 175586179

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl docosa-4,7,10,13,16,19-hexaenoate?
The IUPAC name of prop-2-enyl docosa-4,7,10,13,16,19-hexaenoate (CID 91333879) is prop-2-enyl docosa-4,7,10,13,16,19-hexaenoate.
What is the SMILES notation for prop-2-enyl docosa-4,7,10,13,16,19-hexaenoate?
The canonical SMILES for prop-2-enyl docosa-4,7,10,13,16,19-hexaenoate is C=CCOC(=O)CCC=CCC=CCC=CCC=CCC=CCC=CCC.
What is the InChIKey of prop-2-enyl docosa-4,7,10,13,16,19-hexaenoate?
The InChIKey is INAGFZQMCJBIFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-25(26)27-24-4-2/h4-6,8-9,11-12,14-15,17-18,20-21H,2-3,7,10,13,16,19,22-24H2,1H3.
What are the key properties of prop-2-enyl docosa-4,7,10,13,16,19-hexaenoate?
prop-2-enyl docosa-4,7,10,13,16,19-hexaenoate has a molecular weight of 368.56 g/mol, XLogP of 7.19, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl docosa-4,7,10,13,16,19-hexaenoate is sourced from PubChem (CID 91333879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).