4-[[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]oxycarbonylamino]butanoic acid

C42H75NO4 — CID 174259161

About 4-[[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]oxycarbonylamino]butanoic acid

4-[[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]oxycarbonylamino]butanoic acid (PubChem CID 174259161) has the molecular formula C42H75NO4 and a molecular weight of 658.06 g/mol. Its IUPAC name is 4-[[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]oxycarbonylamino]butanoic acid.

Molecular Properties

• Compound Name: 4-[[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]oxycarbonylamino]butanoic acid
• PubChem CID: 174259161
• Molecular Formula: C42H75NO4
• Molecular Weight: 658.06 g/mol
• Exact Mass: 657.57
• IUPAC Name: 4-[[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]oxycarbonylamino]butanoic acid
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCCC(CCCCCCCC/C=C\C/C=C\CCCCC)OC(=O)NCCCC(=O)O
• InChI: InChI=1S/C42H75NO4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36-40(47-42(46)43-39-35-38-41(44)45)37-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,40H,3-10,15-16,21-39H2,1-2H3,(H,43,46)(H,44,45)/b13-11-,14-12-,19-17-,20-18-
• InChIKey: PLZBDPBWUXSYOG-MAZCIEHSSA-N
• XLogP: 13.35
• TPSA: 75.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 35
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	658.06
LogP ≤ 5	13.35
H-Bond Donors ≤ 5	2
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 4-[[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]oxycarbonylamino]butanoic acid?

The IUPAC name of 4-[[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]oxycarbonylamino]butanoic acid (CID 174259161) is 4-[[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]oxycarbonylamino]butanoic acid.

What is the SMILES notation for 4-[[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]oxycarbonylamino]butanoic acid?

The canonical SMILES for 4-[[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]oxycarbonylamino]butanoic acid is CCCCC/C=C\C/C=C\CCCCCCCCC(CCCCCCCC/C=C\C/C=C\CCCCC)OC(=O)NCCCC(=O)O.

What is the InChIKey of 4-[[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]oxycarbonylamino]butanoic acid?

The InChIKey is PLZBDPBWUXSYOG-MAZCIEHSSA-N. The full InChI is InChI=1S/C42H75NO4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36-40(47-42(46)43-39-35-38-41(44)45)37-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,40H,3-10,15-16,21-39H2,1-2H3,(H,43,46)(H,44,45)/b13-11-,14-12-,19-17-,20-18-.

What are the key properties of 4-[[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]oxycarbonylamino]butanoic acid?

4-[[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]oxycarbonylamino]butanoic acid has a molecular weight of 658.06 g/mol, XLogP of 13.35, 35 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]oxycarbonylamino]butanoic acid is sourced from PubChem (CID 174259161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).