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

C41H72O4 — CID 176786113

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

4-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]oxy-4-oxobutanoic acid (PubChem CID 176786113) has the molecular formula C41H72O4 and a molecular weight of 629.02 g/mol. Its IUPAC name is 4-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]oxy-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]oxy-4-oxobutanoic acid
• PubChem CID: 176786113
• Molecular Formula: C41H72O4
• Molecular Weight: 629.02 g/mol
• Exact Mass: 628.54
• IUPAC Name: 4-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]oxy-4-oxobutanoic acid
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCCC(CCCCCCCC/C=C\C/C=C\CCCCC)OC(=O)CCC(=O)O
• InChI: InChI=1S/C41H72O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-39(45-41(44)38-37-40(42)43)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,39H,3-10,15-16,21-38H2,1-2H3,(H,42,43)/b13-11-,14-12-,19-17-,20-18-
• InChIKey: FZSDAQWCNNLSSW-MAZCIEHSSA-N
• XLogP: 13.17
• TPSA: 63.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 34
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.02
LogP ≤ 5	13.17
H-Bond Donors ≤ 5	1
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]oxy-4-oxobutanoic acid?

The IUPAC name of 4-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]oxy-4-oxobutanoic acid (CID 176786113) is 4-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]oxy-4-oxobutanoic acid.

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

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

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

The InChIKey is FZSDAQWCNNLSSW-MAZCIEHSSA-N. The full InChI is InChI=1S/C41H72O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-39(45-41(44)38-37-40(42)43)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,39H,3-10,15-16,21-38H2,1-2H3,(H,42,43)/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]oxy-4-oxobutanoic acid?

4-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]oxy-4-oxobutanoic acid has a molecular weight of 629.02 g/mol, XLogP of 13.17, 34 rotatable bonds, 1 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]oxy-4-oxobutanoic acid is sourced from PubChem (CID 176786113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).