[(6Z,9Z,28Z,31Z)-19-methylheptatriaconta-6,9,28,31-tetraen-19-yl] 3-(dimethylamino)propanoate

C43H79NO2 — CID 58069768

About [(6Z,9Z,28Z,31Z)-19-methylheptatriaconta-6,9,28,31-tetraen-19-yl] 3-(dimethylamino)propanoate

[(6Z,9Z,28Z,31Z)-19-methylheptatriaconta-6,9,28,31-tetraen-19-yl] 3-(dimethylamino)propanoate (PubChem CID 58069768) has the molecular formula C43H79NO2 and a molecular weight of 642.11 g/mol. Its IUPAC name is [(6Z,9Z,28Z,31Z)-19-methylheptatriaconta-6,9,28,31-tetraen-19-yl] 3-(dimethylamino)propanoate.

Molecular Properties

• Compound Name: [(6Z,9Z,28Z,31Z)-19-methylheptatriaconta-6,9,28,31-tetraen-19-yl] 3-(dimethylamino)propanoate
• PubChem CID: 58069768
• Molecular Formula: C43H79NO2
• Molecular Weight: 642.11 g/mol
• Exact Mass: 641.61
• IUPAC Name: [(6Z,9Z,28Z,31Z)-19-methylheptatriaconta-6,9,28,31-tetraen-19-yl] 3-(dimethylamino)propanoate
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCCC(C)(CCCCCCCC/C=C\C/C=C\CCCCC)OC(=O)CCN(C)C
• InChI: InChI=1S/C43H79NO2/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-39-43(3,46-42(45)38-41-44(4)5)40-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h14-17,20-23H,6-13,18-19,24-41H2,1-5H3/b16-14-,17-15-,22-20-,23-21-
• InChIKey: XNOXSOKEMXFKHB-ZPPAUJSGSA-N
• XLogP: 13.65
• TPSA: 29.54 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 34
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.11
LogP ≤ 5	13.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(6Z,9Z,28Z,31Z)-19-methylheptatriaconta-6,9,28,31-tetraen-19-yl] 3-(dimethylamino)propanoate?

The IUPAC name of [(6Z,9Z,28Z,31Z)-19-methylheptatriaconta-6,9,28,31-tetraen-19-yl] 3-(dimethylamino)propanoate (CID 58069768) is [(6Z,9Z,28Z,31Z)-19-methylheptatriaconta-6,9,28,31-tetraen-19-yl] 3-(dimethylamino)propanoate.

What is the SMILES notation for [(6Z,9Z,28Z,31Z)-19-methylheptatriaconta-6,9,28,31-tetraen-19-yl] 3-(dimethylamino)propanoate?

The canonical SMILES for [(6Z,9Z,28Z,31Z)-19-methylheptatriaconta-6,9,28,31-tetraen-19-yl] 3-(dimethylamino)propanoate is CCCCC/C=C\C/C=C\CCCCCCCCC(C)(CCCCCCCC/C=C\C/C=C\CCCCC)OC(=O)CCN(C)C.

What is the InChIKey of [(6Z,9Z,28Z,31Z)-19-methylheptatriaconta-6,9,28,31-tetraen-19-yl] 3-(dimethylamino)propanoate?

The InChIKey is XNOXSOKEMXFKHB-ZPPAUJSGSA-N. The full InChI is InChI=1S/C43H79NO2/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-39-43(3,46-42(45)38-41-44(4)5)40-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h14-17,20-23H,6-13,18-19,24-41H2,1-5H3/b16-14-,17-15-,22-20-,23-21-.

What are the key properties of [(6Z,9Z,28Z,31Z)-19-methylheptatriaconta-6,9,28,31-tetraen-19-yl] 3-(dimethylamino)propanoate?

[(6Z,9Z,28Z,31Z)-19-methylheptatriaconta-6,9,28,31-tetraen-19-yl] 3-(dimethylamino)propanoate has a molecular weight of 642.11 g/mol, XLogP of 13.65, 34 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [(6Z,9Z,28Z,31Z)-19-methylheptatriaconta-6,9,28,31-tetraen-19-yl] 3-(dimethylamino)propanoate is sourced from PubChem (CID 58069768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).