[(6Z,9Z,29Z,32Z)-20-hydroxy-20-[(9Z,12Z)-octadeca-9,12-dienyl]octatriaconta-6,9,29,32-tetraen-19-yl] 4-(dimethylamino)butanoate

C62H113NO3 — CID 88549177

IUPAC[(6Z,9Z,29Z,32Z)-20-hydroxy-20-[(9Z,12Z)-octadeca-9,12-dienyl]octatriaconta-6,9,29,32-tetraen-19-yl] 4-(dimethylamino)butanoate
SMILESCCCCC/C=C\C/C=C\CCCCCCCCC(OC(=O)CCCN(C)C)C(O)(CCCCCCCC/C=C\C/C=C\CCCCC)CCCCCCCC/C=C\C/C=C\CCCCC
InChIInChI=1S/C62H113NO3/c1-6-9-12-15-18-21-24-27-30-33-36-39-42-45-48-51-55-60(66-61(64)56-54-59-63(4)5)62(65,57-52-49-46-43-40-37-34-31-28-25-22-19-16-13-10-7-2)58-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-3/h18-23,27-32,60,65H,6-17,24-26,33-59H2,1-5H3/b21-18-,22-19-,23-20-,30-27-,31-28-,32-29-
InChIKeyIVFBGIUZYMLXCK-CWJLHRMTSA-N
MW920.59 g/mol
LogP19.58
Rot. Bonds51

About [(6Z,9Z,29Z,32Z)-20-hydroxy-20-[(9Z,12Z)-octadeca-9,12-dienyl]octatriaconta-6,9,29,32-tetraen-19-yl] 4-(dimethylamino)butanoate

[(6Z,9Z,29Z,32Z)-20-hydroxy-20-[(9Z,12Z)-octadeca-9,12-dienyl]octatriaconta-6,9,29,32-tetraen-19-yl] 4-(dimethylamino)butanoate (PubChem CID 88549177) has the molecular formula C62H113NO3 and a molecular weight of 920.59 g/mol. Its IUPAC name is [(6Z,9Z,29Z,32Z)-20-hydroxy-20-[(9Z,12Z)-octadeca-9,12-dienyl]octatriaconta-6,9,29,32-tetraen-19-yl] 4-(dimethylamino)butanoate.

Molecular Properties

Compound Name[(6Z,9Z,29Z,32Z)-20-hydroxy-20-[(9Z,12Z)-octadeca-9,12-dienyl]octatriaconta-6,9,29,32-tetraen-19-yl] 4-(dimethylamino)butanoate
PubChem CID88549177
Molecular FormulaC62H113NO3
Molecular Weight920.59 g/mol
Exact Mass919.87
IUPAC Name[(6Z,9Z,29Z,32Z)-20-hydroxy-20-[(9Z,12Z)-octadeca-9,12-dienyl]octatriaconta-6,9,29,32-tetraen-19-yl] 4-(dimethylamino)butanoate
SMILESCCCCC/C=C\C/C=C\CCCCCCCCC(OC(=O)CCCN(C)C)C(O)(CCCCCCCC/C=C\C/C=C\CCCCC)CCCCCCCC/C=C\C/C=C\CCCCC
InChIInChI=1S/C62H113NO3/c1-6-9-12-15-18-21-24-27-30-33-36-39-42-45-48-51-55-60(66-61(64)56-54-59-63(4)5)62(65,57-52-49-46-43-40-37-34-31-28-25-22-19-16-13-10-7-2)58-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-3/h18-23,27-32,60,65H,6-17,24-26,33-59H2,1-5H3/b21-18-,22-19-,23-20-,30-27-,31-28-,32-29-
InChIKeyIVFBGIUZYMLXCK-CWJLHRMTSA-N
XLogP19.58
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds51
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500920.59
LogP ≤ 519.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(6Z,9Z,29Z,32Z)-20-hydroxy-20-[(9Z,12Z)-octadeca-9,12-dienyl]octatriaconta-6,9,29,32-tetraen-19-yl] 4-(dimethylamino)butanoate with MolForge

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Related Compounds

[(6Z,9Z,26Z,29Z)-pentatriaconta-6,9,26,29-tetraen-18-yl] 4-(dimethylamino)butanoate
CID 166138288
[(6Z,9Z,13E,28Z,31Z)-heptatriaconta-6,9,13,28,31-pentaen-19-yl] 4-(dimethylamino)butanoate
CID 137427745
[(6Z,9Z,12Z,26Z,29Z,32Z)-octatriaconta-6,9,12,26,29,32-hexaen-19-yl] 5-(dimethylamino)pentanoate
CID 139380835
(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
(19Z,22Z)-9-[4-(dimethylamino)butanoyloxy]octacosa-19,22-dienoic acid
CID 118061575
ethyl 8-[4-(dimethylamino)butanoyloxy]heptacosa-18,21-dienoate
CID 123151918
1-O-[2-[4-(dimethylamino)butanoyloxy]-3-[(9E,12E)-octadeca-9,12-dienoyl]oxypropyl] 7-O-heptadecan-9-yl heptanedioate
CID 175901869
9-O-[2-[4-(dimethylamino)butanoyloxy]-3-[(9E,12E)-octadeca-9,12-dienoyl]oxypropyl] 1-O-(2-hexyldecyl) nonanedioate
CID 175901714
1,7-bis(octadeca-9,12-dienoxymethoxy)heptan-4-yl 4-(dimethylamino)butanoate
CID 123442010
methyl (Z)-19-[4-(dimethylamino)butanoyloxy]octacos-7-enoate
CID 71815122
(Z)-21-[4-(dimethylamino)butanoyloxy]heptacos-9-enoic acid
CID 90009054
[(6Z,9Z,27Z,30Z)-19-oxohexatriaconta-6,9,27,30-tetraen-18-yl] 3-(dimethylamino)propanoate
CID 86684837

Frequently Asked Questions

What is the IUPAC name of [(6Z,9Z,29Z,32Z)-20-hydroxy-20-[(9Z,12Z)-octadeca-9,12-dienyl]octatriaconta-6,9,29,32-tetraen-19-yl] 4-(dimethylamino)butanoate?
The IUPAC name of [(6Z,9Z,29Z,32Z)-20-hydroxy-20-[(9Z,12Z)-octadeca-9,12-dienyl]octatriaconta-6,9,29,32-tetraen-19-yl] 4-(dimethylamino)butanoate (CID 88549177) is [(6Z,9Z,29Z,32Z)-20-hydroxy-20-[(9Z,12Z)-octadeca-9,12-dienyl]octatriaconta-6,9,29,32-tetraen-19-yl] 4-(dimethylamino)butanoate.
What is the SMILES notation for [(6Z,9Z,29Z,32Z)-20-hydroxy-20-[(9Z,12Z)-octadeca-9,12-dienyl]octatriaconta-6,9,29,32-tetraen-19-yl] 4-(dimethylamino)butanoate?
The canonical SMILES for [(6Z,9Z,29Z,32Z)-20-hydroxy-20-[(9Z,12Z)-octadeca-9,12-dienyl]octatriaconta-6,9,29,32-tetraen-19-yl] 4-(dimethylamino)butanoate is CCCCC/C=C\C/C=C\CCCCCCCCC(OC(=O)CCCN(C)C)C(O)(CCCCCCCC/C=C\C/C=C\CCCCC)CCCCCCCC/C=C\C/C=C\CCCCC.
What is the InChIKey of [(6Z,9Z,29Z,32Z)-20-hydroxy-20-[(9Z,12Z)-octadeca-9,12-dienyl]octatriaconta-6,9,29,32-tetraen-19-yl] 4-(dimethylamino)butanoate?
The InChIKey is IVFBGIUZYMLXCK-CWJLHRMTSA-N. The full InChI is InChI=1S/C62H113NO3/c1-6-9-12-15-18-21-24-27-30-33-36-39-42-45-48-51-55-60(66-61(64)56-54-59-63(4)5)62(65,57-52-49-46-43-40-37-34-31-28-25-22-19-16-13-10-7-2)58-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-3/h18-23,27-32,60,65H,6-17,24-26,33-59H2,1-5H3/b21-18-,22-19-,23-20-,30-27-,31-28-,32-29-.
What are the key properties of [(6Z,9Z,29Z,32Z)-20-hydroxy-20-[(9Z,12Z)-octadeca-9,12-dienyl]octatriaconta-6,9,29,32-tetraen-19-yl] 4-(dimethylamino)butanoate?
[(6Z,9Z,29Z,32Z)-20-hydroxy-20-[(9Z,12Z)-octadeca-9,12-dienyl]octatriaconta-6,9,29,32-tetraen-19-yl] 4-(dimethylamino)butanoate has a molecular weight of 920.59 g/mol, XLogP of 19.58, 51 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(6Z,9Z,29Z,32Z)-20-hydroxy-20-[(9Z,12Z)-octadeca-9,12-dienyl]octatriaconta-6,9,29,32-tetraen-19-yl] 4-(dimethylamino)butanoate is sourced from PubChem (CID 88549177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).