[(17Z,20Z)-8-[4-(dimethylamino)butanoyloxy]hexacosa-17,20-dienyl] (E)-3-heptyltridec-2-enoate

C52H97NO4 — CID 178067435

IUPAC[(17Z,20Z)-8-[4-(dimethylamino)butanoyloxy]hexacosa-17,20-dienyl] (E)-3-heptyltridec-2-enoate
SMILESCCCCC/C=C\C/C=C\CCCCCCCCC(CCCCCCCOC(=O)/C=C(\CCCCCCC)CCCCCCCCCC)OC(=O)CCCN(C)C
InChIInChI=1S/C52H97NO4/c1-6-9-12-15-17-19-20-21-22-23-24-25-26-28-32-37-43-50(57-51(54)45-40-46-53(4)5)44-38-33-29-34-39-47-56-52(55)48-49(41-35-30-14-11-8-3)42-36-31-27-18-16-13-10-7-2/h17,19,21-22,48,50H,6-16,18,20,23-47H2,1-5H3/b19-17-,22-21-,49-48+
InChIKeyXGYWWACCVBNIFQ-MKVGOSFISA-N
MW800.35 g/mol
LogP16.15
Rot. Bonds44

About [(17Z,20Z)-8-[4-(dimethylamino)butanoyloxy]hexacosa-17,20-dienyl] (E)-3-heptyltridec-2-enoate

[(17Z,20Z)-8-[4-(dimethylamino)butanoyloxy]hexacosa-17,20-dienyl] (E)-3-heptyltridec-2-enoate (PubChem CID 178067435) has the molecular formula C52H97NO4 and a molecular weight of 800.35 g/mol. Its IUPAC name is [(17Z,20Z)-8-[4-(dimethylamino)butanoyloxy]hexacosa-17,20-dienyl] (E)-3-heptyltridec-2-enoate.

Molecular Properties

Compound Name[(17Z,20Z)-8-[4-(dimethylamino)butanoyloxy]hexacosa-17,20-dienyl] (E)-3-heptyltridec-2-enoate
PubChem CID178067435
Molecular FormulaC52H97NO4
Molecular Weight800.35 g/mol
Exact Mass799.74
IUPAC Name[(17Z,20Z)-8-[4-(dimethylamino)butanoyloxy]hexacosa-17,20-dienyl] (E)-3-heptyltridec-2-enoate
SMILESCCCCC/C=C\C/C=C\CCCCCCCCC(CCCCCCCOC(=O)/C=C(\CCCCCCC)CCCCCCCCCC)OC(=O)CCCN(C)C
InChIInChI=1S/C52H97NO4/c1-6-9-12-15-17-19-20-21-22-23-24-25-26-28-32-37-43-50(57-51(54)45-40-46-53(4)5)44-38-33-29-34-39-47-56-52(55)48-49(41-35-30-14-11-8-3)42-36-31-27-18-16-13-10-7-2/h17,19,21-22,48,50H,6-16,18,20,23-47H2,1-5H3/b19-17-,22-21-,49-48+
InChIKeyXGYWWACCVBNIFQ-MKVGOSFISA-N
XLogP16.15
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds44
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500800.35
LogP ≤ 516.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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'}

Analyze [(17Z,20Z)-8-[4-(dimethylamino)butanoyloxy]hexacosa-17,20-dienyl] (E)-3-heptyltridec-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(19Z,22Z)-10-[4-(dimethylamino)butanoyloxy]octacosa-19,22-dienyl] (E)-3-heptylundec-2-enoate
CID 178067395
ethyl 8-[4-(dimethylamino)butanoyloxy]heptacosa-18,21-dienoate
CID 123151918
[(6Z,9Z,26Z,29Z)-pentatriaconta-6,9,26,29-tetraen-18-yl] 4-(dimethylamino)butanoate
CID 166138288
[(6Z,9Z,12Z,26Z,29Z,32Z)-octatriaconta-6,9,12,26,29,32-hexaen-19-yl] 5-(dimethylamino)pentanoate
CID 139380835
[(6Z,9Z,13E,28Z,31Z)-heptatriaconta-6,9,13,28,31-pentaen-19-yl] 4-(dimethylamino)butanoate
CID 137427745
1-O-[2-[4-(dimethylamino)butanoyloxy]-3-[(9E,12E)-octadeca-9,12-dienoyl]oxypropyl] 7-O-heptadecan-9-yl heptanedioate
CID 175901869
(19Z,22Z)-9-[4-(dimethylamino)butanoyloxy]octacosa-19,22-dienoic acid
CID 118061575
[(12Z,15Z)-3-[4-(dimethylamino)butanoyloxy]henicosa-12,15-dienyl] 7-hexyltridecanoate
CID 118168896
1,7-bis(octadeca-9,12-dienoxymethoxy)heptan-4-yl 4-(dimethylamino)butanoate
CID 123442010
(13Z,16Z)-N,N-dimethyl-3-nonyldocosa-13,16-dien-1-amine;[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl] 4-(dimethylamino)butanoate
CID 158542361
bis[(Z)-oct-2-enyl] 8-[4-(dimethylamino)butanoyloxy]pentadecanedioate
CID 58069916
[(Z)-non-2-enyl] 10-[4-(dimethylamino)butanoyloxy]nonadecanoate
CID 71815262

Frequently Asked Questions

What is the IUPAC name of [(17Z,20Z)-8-[4-(dimethylamino)butanoyloxy]hexacosa-17,20-dienyl] (E)-3-heptyltridec-2-enoate?
The IUPAC name of [(17Z,20Z)-8-[4-(dimethylamino)butanoyloxy]hexacosa-17,20-dienyl] (E)-3-heptyltridec-2-enoate (CID 178067435) is [(17Z,20Z)-8-[4-(dimethylamino)butanoyloxy]hexacosa-17,20-dienyl] (E)-3-heptyltridec-2-enoate.
What is the SMILES notation for [(17Z,20Z)-8-[4-(dimethylamino)butanoyloxy]hexacosa-17,20-dienyl] (E)-3-heptyltridec-2-enoate?
The canonical SMILES for [(17Z,20Z)-8-[4-(dimethylamino)butanoyloxy]hexacosa-17,20-dienyl] (E)-3-heptyltridec-2-enoate is CCCCC/C=C\C/C=C\CCCCCCCCC(CCCCCCCOC(=O)/C=C(\CCCCCCC)CCCCCCCCCC)OC(=O)CCCN(C)C.
What is the InChIKey of [(17Z,20Z)-8-[4-(dimethylamino)butanoyloxy]hexacosa-17,20-dienyl] (E)-3-heptyltridec-2-enoate?
The InChIKey is XGYWWACCVBNIFQ-MKVGOSFISA-N. The full InChI is InChI=1S/C52H97NO4/c1-6-9-12-15-17-19-20-21-22-23-24-25-26-28-32-37-43-50(57-51(54)45-40-46-53(4)5)44-38-33-29-34-39-47-56-52(55)48-49(41-35-30-14-11-8-3)42-36-31-27-18-16-13-10-7-2/h17,19,21-22,48,50H,6-16,18,20,23-47H2,1-5H3/b19-17-,22-21-,49-48+.
What are the key properties of [(17Z,20Z)-8-[4-(dimethylamino)butanoyloxy]hexacosa-17,20-dienyl] (E)-3-heptyltridec-2-enoate?
[(17Z,20Z)-8-[4-(dimethylamino)butanoyloxy]hexacosa-17,20-dienyl] (E)-3-heptyltridec-2-enoate has a molecular weight of 800.35 g/mol, XLogP of 16.15, 44 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(17Z,20Z)-8-[4-(dimethylamino)butanoyloxy]hexacosa-17,20-dienyl] (E)-3-heptyltridec-2-enoate is sourced from PubChem (CID 178067435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).