3-docosa-4,7,10,13,16,19-hexaenoyloxypropyl tetracos-2-enoate

C49H82O4 — CID 91331786

IUPAC3-docosa-4,7,10,13,16,19-hexaenoyloxypropyl tetracos-2-enoate
SMILESCCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OCCCOC(=O)C=CCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C49H82O4/c1-3-5-7-9-11-13-15-17-19-21-23-24-26-28-30-32-34-36-38-40-42-45-49(51)53-47-43-46-52-48(50)44-41-39-37-35-33-31-29-27-25-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,20,25,27,31,33,37,39,42,45H,3-5,7,9-11,13,15-17,19,21-24,26,28-30,32,34-36,38,40-41,43-44,46-47H2,1-2H3
InChIKeyAXNZMYDFSDXHTL-UHFFFAOYSA-N
MW735.19 g/mol
LogP15.32
Rot. Bonds39

About 3-docosa-4,7,10,13,16,19-hexaenoyloxypropyl tetracos-2-enoate

3-docosa-4,7,10,13,16,19-hexaenoyloxypropyl tetracos-2-enoate (PubChem CID 91331786) has the molecular formula C49H82O4 and a molecular weight of 735.19 g/mol. Its IUPAC name is 3-docosa-4,7,10,13,16,19-hexaenoyloxypropyl tetracos-2-enoate.

Molecular Properties

Compound Name3-docosa-4,7,10,13,16,19-hexaenoyloxypropyl tetracos-2-enoate
PubChem CID91331786
Molecular FormulaC49H82O4
Molecular Weight735.19 g/mol
Exact Mass734.62
IUPAC Name3-docosa-4,7,10,13,16,19-hexaenoyloxypropyl tetracos-2-enoate
SMILESCCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OCCCOC(=O)C=CCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C49H82O4/c1-3-5-7-9-11-13-15-17-19-21-23-24-26-28-30-32-34-36-38-40-42-45-49(51)53-47-43-46-52-48(50)44-41-39-37-35-33-31-29-27-25-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,20,25,27,31,33,37,39,42,45H,3-5,7,9-11,13,15-17,19,21-24,26,28-30,32,34-36,38,40-41,43-44,46-47H2,1-2H3
InChIKeyAXNZMYDFSDXHTL-UHFFFAOYSA-N
XLogP15.32
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds39
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500735.19
LogP ≤ 515.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxypropyl (9Z,12Z)-octadeca-9,12-dienoate
CID 155253579
decyl octadeca-9,12,15-trienoate
CID 54331899
[(9Z,12Z,15Z)-octadeca-9,12,15-trienyl] tetradecanoate
CID 56935933
[(9Z,12Z,15Z)-octadeca-9,12,15-trienyl] octadecanoate
CID 56935960
[(9E,12E)-octadeca-9,12-dienyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
CID 91750337
3-octadeca-9,12-dienoyloxypropyl octadeca-9,12-dienoate
CID 140749244
butyl undec-4-enoate
CID 123192913
hexadecyl (9Z,12Z)-octadeca-9,12-dienoate
CID 6436521
henicosyl icosa-5,8,11,14-tetraenoate
CID 174050726
[(9Z,12Z)-octadeca-9,12-dienyl] butanoate
CID 171634322
tricosyl octadeca-9,12-dienoate
CID 162927514
tetradecyl octadeca-9,12-dienoate
CID 54019508

Frequently Asked Questions

What is the IUPAC name of 3-docosa-4,7,10,13,16,19-hexaenoyloxypropyl tetracos-2-enoate?
The IUPAC name of 3-docosa-4,7,10,13,16,19-hexaenoyloxypropyl tetracos-2-enoate (CID 91331786) is 3-docosa-4,7,10,13,16,19-hexaenoyloxypropyl tetracos-2-enoate.
What is the SMILES notation for 3-docosa-4,7,10,13,16,19-hexaenoyloxypropyl tetracos-2-enoate?
The canonical SMILES for 3-docosa-4,7,10,13,16,19-hexaenoyloxypropyl tetracos-2-enoate is CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OCCCOC(=O)C=CCCCCCCCCCCCCCCCCCCCCC.
What is the InChIKey of 3-docosa-4,7,10,13,16,19-hexaenoyloxypropyl tetracos-2-enoate?
The InChIKey is AXNZMYDFSDXHTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H82O4/c1-3-5-7-9-11-13-15-17-19-21-23-24-26-28-30-32-34-36-38-40-42-45-49(51)53-47-43-46-52-48(50)44-41-39-37-35-33-31-29-27-25-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,20,25,27,31,33,37,39,42,45H,3-5,7,9-11,13,15-17,19,21-24,26,28-30,32,34-36,38,40-41,43-44,46-47H2,1-2H3.
What are the key properties of 3-docosa-4,7,10,13,16,19-hexaenoyloxypropyl tetracos-2-enoate?
3-docosa-4,7,10,13,16,19-hexaenoyloxypropyl tetracos-2-enoate has a molecular weight of 735.19 g/mol, XLogP of 15.32, 39 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-docosa-4,7,10,13,16,19-hexaenoyloxypropyl tetracos-2-enoate is sourced from PubChem (CID 91331786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).