[(6Z,9Z,13E,28Z,31Z)-heptatriaconta-6,9,13,28,31-pentaen-19-yl] 4-(dimethylamino)butanoate

C43H77NO2 — CID 137427745

About [(6Z,9Z,13E,28Z,31Z)-heptatriaconta-6,9,13,28,31-pentaen-19-yl] 4-(dimethylamino)butanoate

[(6Z,9Z,13E,28Z,31Z)-heptatriaconta-6,9,13,28,31-pentaen-19-yl] 4-(dimethylamino)butanoate (PubChem CID 137427745) has the molecular formula C43H77NO2 and a molecular weight of 640.09 g/mol. Its IUPAC name is [(6Z,9Z,13E,28Z,31Z)-heptatriaconta-6,9,13,28,31-pentaen-19-yl] 4-(dimethylamino)butanoate.

Molecular Properties

• Compound Name: [(6Z,9Z,13E,28Z,31Z)-heptatriaconta-6,9,13,28,31-pentaen-19-yl] 4-(dimethylamino)butanoate
• PubChem CID: 137427745
• Molecular Formula: C43H77NO2
• Molecular Weight: 640.09 g/mol
• Exact Mass: 639.60
• IUPAC Name: [(6Z,9Z,13E,28Z,31Z)-heptatriaconta-6,9,13,28,31-pentaen-19-yl] 4-(dimethylamino)butanoate
• SMILES: CCCCC/C=C\C/C=C\CC/C=C/CCCCC(CCCCCCCC/C=C\C/C=C\CCCCC)OC(=O)CCCN(C)C
• InChI: InChI=1S/C43H77NO2/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-38-42(46-43(45)40-37-41-44(3)4)39-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h13-16,19-22,27,29,42H,5-12,17-18,23-26,28,30-41H2,1-4H3/b15-13-,16-14-,21-19-,22-20-,29-27+
• InChIKey: IGXOKOXNNPLBGU-MBVPGLLZSA-N
• XLogP: 13.42
• 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	640.09
LogP ≤ 5	13.42
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,13E,28Z,31Z)-heptatriaconta-6,9,13,28,31-pentaen-19-yl] 4-(dimethylamino)butanoate?

The IUPAC name of [(6Z,9Z,13E,28Z,31Z)-heptatriaconta-6,9,13,28,31-pentaen-19-yl] 4-(dimethylamino)butanoate (CID 137427745) is [(6Z,9Z,13E,28Z,31Z)-heptatriaconta-6,9,13,28,31-pentaen-19-yl] 4-(dimethylamino)butanoate.

What is the SMILES notation for [(6Z,9Z,13E,28Z,31Z)-heptatriaconta-6,9,13,28,31-pentaen-19-yl] 4-(dimethylamino)butanoate?

The canonical SMILES for [(6Z,9Z,13E,28Z,31Z)-heptatriaconta-6,9,13,28,31-pentaen-19-yl] 4-(dimethylamino)butanoate is CCCCC/C=C\C/C=C\CC/C=C/CCCCC(CCCCCCCC/C=C\C/C=C\CCCCC)OC(=O)CCCN(C)C.

What is the InChIKey of [(6Z,9Z,13E,28Z,31Z)-heptatriaconta-6,9,13,28,31-pentaen-19-yl] 4-(dimethylamino)butanoate?

The InChIKey is IGXOKOXNNPLBGU-MBVPGLLZSA-N. The full InChI is InChI=1S/C43H77NO2/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-38-42(46-43(45)40-37-41-44(3)4)39-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h13-16,19-22,27,29,42H,5-12,17-18,23-26,28,30-41H2,1-4H3/b15-13-,16-14-,21-19-,22-20-,29-27+.

What are the key properties of [(6Z,9Z,13E,28Z,31Z)-heptatriaconta-6,9,13,28,31-pentaen-19-yl] 4-(dimethylamino)butanoate?

[(6Z,9Z,13E,28Z,31Z)-heptatriaconta-6,9,13,28,31-pentaen-19-yl] 4-(dimethylamino)butanoate has a molecular weight of 640.09 g/mol, XLogP of 13.42, 34 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [(6Z,9Z,13E,28Z,31Z)-heptatriaconta-6,9,13,28,31-pentaen-19-yl] 4-(dimethylamino)butanoate is sourced from PubChem (CID 137427745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).