[(6Z,9Z,28Z)-heptatriaconta-6,9,28-trien-19-yl] 4-(dimethylamino)cyclohexane-1-carboxylate

C46H85NO2 — CID 58069795

IUPAC[(6Z,9Z,28Z)-heptatriaconta-6,9,28-trien-19-yl] 4-(dimethylamino)cyclohexane-1-carboxylate
SMILESCCCCC/C=C\C/C=C\CCCCCCCCC(CCCCCCCC/C=C\CCCCCCCC)OC(=O)C1CCC(N(C)C)CC1
InChIInChI=1S/C46H85NO2/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-45(49-46(48)43-39-41-44(42-40-43)47(3)4)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h13,15,19-22,43-45H,5-12,14,16-18,23-42H2,1-4H3/b15-13-,21-19-,22-20-
InChIKeyZJDYTOJICNABTR-YVFFZHSKSA-N
MW684.19 g/mol
LogP14.65
Rot. Bonds34

About [(6Z,9Z,28Z)-heptatriaconta-6,9,28-trien-19-yl] 4-(dimethylamino)cyclohexane-1-carboxylate

[(6Z,9Z,28Z)-heptatriaconta-6,9,28-trien-19-yl] 4-(dimethylamino)cyclohexane-1-carboxylate (PubChem CID 58069795) has the molecular formula C46H85NO2 and a molecular weight of 684.19 g/mol. Its IUPAC name is [(6Z,9Z,28Z)-heptatriaconta-6,9,28-trien-19-yl] 4-(dimethylamino)cyclohexane-1-carboxylate.

Molecular Properties

Compound Name[(6Z,9Z,28Z)-heptatriaconta-6,9,28-trien-19-yl] 4-(dimethylamino)cyclohexane-1-carboxylate
PubChem CID58069795
Molecular FormulaC46H85NO2
Molecular Weight684.19 g/mol
Exact Mass683.66
IUPAC Name[(6Z,9Z,28Z)-heptatriaconta-6,9,28-trien-19-yl] 4-(dimethylamino)cyclohexane-1-carboxylate
SMILESCCCCC/C=C\C/C=C\CCCCCCCCC(CCCCCCCC/C=C\CCCCCCCC)OC(=O)C1CCC(N(C)C)CC1
InChIInChI=1S/C46H85NO2/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-45(49-46(48)43-39-41-44(42-40-43)47(3)4)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h13,15,19-22,43-45H,5-12,14,16-18,23-42H2,1-4H3/b15-13-,21-19-,22-20-
InChIKeyZJDYTOJICNABTR-YVFFZHSKSA-N
XLogP14.65
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds34
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.19
LogP ≤ 514.65
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,28Z)-heptatriaconta-6,9,28-trien-19-yl] 4-(dimethylamino)cyclohexane-1-carboxylate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(6Z,9Z,28Z)-heptatriaconta-6,9,28-trien-19-yl] 4-(dimethylamino)cyclohexane-1-carboxylate?
The IUPAC name of [(6Z,9Z,28Z)-heptatriaconta-6,9,28-trien-19-yl] 4-(dimethylamino)cyclohexane-1-carboxylate (CID 58069795) is [(6Z,9Z,28Z)-heptatriaconta-6,9,28-trien-19-yl] 4-(dimethylamino)cyclohexane-1-carboxylate.
What is the SMILES notation for [(6Z,9Z,28Z)-heptatriaconta-6,9,28-trien-19-yl] 4-(dimethylamino)cyclohexane-1-carboxylate?
The canonical SMILES for [(6Z,9Z,28Z)-heptatriaconta-6,9,28-trien-19-yl] 4-(dimethylamino)cyclohexane-1-carboxylate is CCCCC/C=C\C/C=C\CCCCCCCCC(CCCCCCCC/C=C\CCCCCCCC)OC(=O)C1CCC(N(C)C)CC1.
What is the InChIKey of [(6Z,9Z,28Z)-heptatriaconta-6,9,28-trien-19-yl] 4-(dimethylamino)cyclohexane-1-carboxylate?
The InChIKey is ZJDYTOJICNABTR-YVFFZHSKSA-N. The full InChI is InChI=1S/C46H85NO2/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-45(49-46(48)43-39-41-44(42-40-43)47(3)4)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h13,15,19-22,43-45H,5-12,14,16-18,23-42H2,1-4H3/b15-13-,21-19-,22-20-.
What are the key properties of [(6Z,9Z,28Z)-heptatriaconta-6,9,28-trien-19-yl] 4-(dimethylamino)cyclohexane-1-carboxylate?
[(6Z,9Z,28Z)-heptatriaconta-6,9,28-trien-19-yl] 4-(dimethylamino)cyclohexane-1-carboxylate has a molecular weight of 684.19 g/mol, XLogP of 14.65, 34 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(6Z,9Z,28Z)-heptatriaconta-6,9,28-trien-19-yl] 4-(dimethylamino)cyclohexane-1-carboxylate is sourced from PubChem (CID 58069795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).