[(6Z,9Z,26Z,29Z)-pentatriaconta-6,9,26,29-tetraen-18-yl] 4-(dimethylamino)butanoate

C41H75NO2 — CID 166138288

IUPAC[(6Z,9Z,26Z,29Z)-pentatriaconta-6,9,26,29-tetraen-18-yl] 4-(dimethylamino)butanoate
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(CCCCCCC/C=C\C/C=C\CCCCC)OC(=O)CCCN(C)C
InChIInChI=1S/C41H75NO2/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36-40(44-41(43)38-35-39-42(3)4)37-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h13-16,19-22,40H,5-12,17-18,23-39H2,1-4H3/b15-13-,16-14-,21-19-,22-20-
InChIKeyFJHKZFSVYMUJKI-KWXKLSQISA-N
MW614.06 g/mol
LogP12.87
Rot. Bonds33

About [(6Z,9Z,26Z,29Z)-pentatriaconta-6,9,26,29-tetraen-18-yl] 4-(dimethylamino)butanoate

[(6Z,9Z,26Z,29Z)-pentatriaconta-6,9,26,29-tetraen-18-yl] 4-(dimethylamino)butanoate (PubChem CID 166138288) has the molecular formula C41H75NO2 and a molecular weight of 614.06 g/mol. Its IUPAC name is [(6Z,9Z,26Z,29Z)-pentatriaconta-6,9,26,29-tetraen-18-yl] 4-(dimethylamino)butanoate.

Molecular Properties

Compound Name[(6Z,9Z,26Z,29Z)-pentatriaconta-6,9,26,29-tetraen-18-yl] 4-(dimethylamino)butanoate
PubChem CID166138288
Molecular FormulaC41H75NO2
Molecular Weight614.06 g/mol
Exact Mass613.58
IUPAC Name[(6Z,9Z,26Z,29Z)-pentatriaconta-6,9,26,29-tetraen-18-yl] 4-(dimethylamino)butanoate
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(CCCCCCC/C=C\C/C=C\CCCCC)OC(=O)CCCN(C)C
InChIInChI=1S/C41H75NO2/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36-40(44-41(43)38-35-39-42(3)4)37-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h13-16,19-22,40H,5-12,17-18,23-39H2,1-4H3/b15-13-,16-14-,21-19-,22-20-
InChIKeyFJHKZFSVYMUJKI-KWXKLSQISA-N
XLogP12.87
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds33
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.06
LogP ≤ 512.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(6Z,9Z,26Z,29Z)-pentatriaconta-6,9,26,29-tetraen-18-yl] 4-(dimethylamino)butanoate 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

[(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
methyl (Z)-19-[4-(dimethylamino)butanoyloxy]octacos-7-enoate
CID 71815122
(Z)-21-[4-(dimethylamino)butanoyloxy]triacont-9-enoic acid
CID 90008950
(Z)-21-[4-(dimethylamino)butanoyloxy]heptacos-9-enoic acid
CID 90009054
1,7-bis(octadeca-9,12-dienoxymethoxy)heptan-4-yl 4-(dimethylamino)butanoate
CID 123442010
[(12Z,15Z)-3-[4-(dimethylamino)butanoyloxy]henicosa-12,15-dienyl] 7-hexyltridecanoate
CID 118168896
[(3Z,9Z,28Z,34Z)-heptatriaconta-3,9,28,34-tetraen-19-yl] 4-(dimethylamino)butanoate
CID 163386029

Frequently Asked Questions

What is the IUPAC name of [(6Z,9Z,26Z,29Z)-pentatriaconta-6,9,26,29-tetraen-18-yl] 4-(dimethylamino)butanoate?
The IUPAC name of [(6Z,9Z,26Z,29Z)-pentatriaconta-6,9,26,29-tetraen-18-yl] 4-(dimethylamino)butanoate (CID 166138288) is [(6Z,9Z,26Z,29Z)-pentatriaconta-6,9,26,29-tetraen-18-yl] 4-(dimethylamino)butanoate.
What is the SMILES notation for [(6Z,9Z,26Z,29Z)-pentatriaconta-6,9,26,29-tetraen-18-yl] 4-(dimethylamino)butanoate?
The canonical SMILES for [(6Z,9Z,26Z,29Z)-pentatriaconta-6,9,26,29-tetraen-18-yl] 4-(dimethylamino)butanoate is CCCCC/C=C\C/C=C\CCCCCCCC(CCCCCCC/C=C\C/C=C\CCCCC)OC(=O)CCCN(C)C.
What is the InChIKey of [(6Z,9Z,26Z,29Z)-pentatriaconta-6,9,26,29-tetraen-18-yl] 4-(dimethylamino)butanoate?
The InChIKey is FJHKZFSVYMUJKI-KWXKLSQISA-N. The full InChI is InChI=1S/C41H75NO2/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36-40(44-41(43)38-35-39-42(3)4)37-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h13-16,19-22,40H,5-12,17-18,23-39H2,1-4H3/b15-13-,16-14-,21-19-,22-20-.
What are the key properties of [(6Z,9Z,26Z,29Z)-pentatriaconta-6,9,26,29-tetraen-18-yl] 4-(dimethylamino)butanoate?
[(6Z,9Z,26Z,29Z)-pentatriaconta-6,9,26,29-tetraen-18-yl] 4-(dimethylamino)butanoate has a molecular weight of 614.06 g/mol, XLogP of 12.87, 33 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(6Z,9Z,26Z,29Z)-pentatriaconta-6,9,26,29-tetraen-18-yl] 4-(dimethylamino)butanoate is sourced from PubChem (CID 166138288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).