[(19Z,22Z)-10-[4-(dimethylamino)butanoyloxy]octacosa-19,22-dienyl] (E)-3-heptylundec-2-enoate

C52H97NO4 — CID 178067395

IUPAC[(19Z,22Z)-10-[4-(dimethylamino)butanoyloxy]octacosa-19,22-dienyl] (E)-3-heptylundec-2-enoate
SMILESCCCCC/C=C\C/C=C\CCCCCCCCC(CCCCCCCCCOC(=O)/C=C(\CCCCCCC)CCCCCCCC)OC(=O)CCCN(C)C
InChIInChI=1S/C52H97NO4/c1-6-9-12-15-17-18-19-20-21-22-23-24-25-27-32-37-43-50(57-51(54)45-40-46-53(4)5)44-38-33-28-26-29-34-39-47-56-52(55)48-49(41-35-30-14-11-8-3)42-36-31-16-13-10-7-2/h17-18,20-21,48,50H,6-16,19,22-47H2,1-5H3/b18-17-,21-20-,49-48+
InChIKeyMMCHQOPIQBZEAD-JLABNHFWSA-N
MW800.35 g/mol
LogP16.15
Rot. Bonds44

About [(19Z,22Z)-10-[4-(dimethylamino)butanoyloxy]octacosa-19,22-dienyl] (E)-3-heptylundec-2-enoate

[(19Z,22Z)-10-[4-(dimethylamino)butanoyloxy]octacosa-19,22-dienyl] (E)-3-heptylundec-2-enoate (PubChem CID 178067395) has the molecular formula C52H97NO4 and a molecular weight of 800.35 g/mol. Its IUPAC name is [(19Z,22Z)-10-[4-(dimethylamino)butanoyloxy]octacosa-19,22-dienyl] (E)-3-heptylundec-2-enoate.

Molecular Properties

Compound Name[(19Z,22Z)-10-[4-(dimethylamino)butanoyloxy]octacosa-19,22-dienyl] (E)-3-heptylundec-2-enoate
PubChem CID178067395
Molecular FormulaC52H97NO4
Molecular Weight800.35 g/mol
Exact Mass799.74
IUPAC Name[(19Z,22Z)-10-[4-(dimethylamino)butanoyloxy]octacosa-19,22-dienyl] (E)-3-heptylundec-2-enoate
SMILESCCCCC/C=C\C/C=C\CCCCCCCCC(CCCCCCCCCOC(=O)/C=C(\CCCCCCC)CCCCCCCC)OC(=O)CCCN(C)C
InChIInChI=1S/C52H97NO4/c1-6-9-12-15-17-18-19-20-21-22-23-24-25-27-32-37-43-50(57-51(54)45-40-46-53(4)5)44-38-33-28-26-29-34-39-47-56-52(55)48-49(41-35-30-14-11-8-3)42-36-31-16-13-10-7-2/h17-18,20-21,48,50H,6-16,19,22-47H2,1-5H3/b18-17-,21-20-,49-48+
InChIKeyMMCHQOPIQBZEAD-JLABNHFWSA-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'}

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Related Compounds

[(17Z,20Z)-8-[4-(dimethylamino)butanoyloxy]hexacosa-17,20-dienyl] (E)-3-heptyltridec-2-enoate
CID 178067435
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
[(Z)-non-2-enyl] 10-[4-(dimethylamino)butanoyloxy]nonadecanoate
CID 71815262
bis[(Z)-oct-2-enyl] 8-[4-(dimethylamino)butanoyloxy]pentadecanedioate
CID 58069916

Frequently Asked Questions

What is the IUPAC name of [(19Z,22Z)-10-[4-(dimethylamino)butanoyloxy]octacosa-19,22-dienyl] (E)-3-heptylundec-2-enoate?
The IUPAC name of [(19Z,22Z)-10-[4-(dimethylamino)butanoyloxy]octacosa-19,22-dienyl] (E)-3-heptylundec-2-enoate (CID 178067395) is [(19Z,22Z)-10-[4-(dimethylamino)butanoyloxy]octacosa-19,22-dienyl] (E)-3-heptylundec-2-enoate.
What is the SMILES notation for [(19Z,22Z)-10-[4-(dimethylamino)butanoyloxy]octacosa-19,22-dienyl] (E)-3-heptylundec-2-enoate?
The canonical SMILES for [(19Z,22Z)-10-[4-(dimethylamino)butanoyloxy]octacosa-19,22-dienyl] (E)-3-heptylundec-2-enoate is CCCCC/C=C\C/C=C\CCCCCCCCC(CCCCCCCCCOC(=O)/C=C(\CCCCCCC)CCCCCCCC)OC(=O)CCCN(C)C.
What is the InChIKey of [(19Z,22Z)-10-[4-(dimethylamino)butanoyloxy]octacosa-19,22-dienyl] (E)-3-heptylundec-2-enoate?
The InChIKey is MMCHQOPIQBZEAD-JLABNHFWSA-N. The full InChI is InChI=1S/C52H97NO4/c1-6-9-12-15-17-18-19-20-21-22-23-24-25-27-32-37-43-50(57-51(54)45-40-46-53(4)5)44-38-33-28-26-29-34-39-47-56-52(55)48-49(41-35-30-14-11-8-3)42-36-31-16-13-10-7-2/h17-18,20-21,48,50H,6-16,19,22-47H2,1-5H3/b18-17-,21-20-,49-48+.
What are the key properties of [(19Z,22Z)-10-[4-(dimethylamino)butanoyloxy]octacosa-19,22-dienyl] (E)-3-heptylundec-2-enoate?
[(19Z,22Z)-10-[4-(dimethylamino)butanoyloxy]octacosa-19,22-dienyl] (E)-3-heptylundec-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 [(19Z,22Z)-10-[4-(dimethylamino)butanoyloxy]octacosa-19,22-dienyl] (E)-3-heptylundec-2-enoate is sourced from PubChem (CID 178067395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).