(3-heptadecanoyloxy-2-icosanoyloxypropyl) (Z)-tetratriacont-23-enoate

C74H142O6 — CID 165234747

About (3-heptadecanoyloxy-2-icosanoyloxypropyl) (Z)-tetratriacont-23-enoate

(3-heptadecanoyloxy-2-icosanoyloxypropyl) (Z)-tetratriacont-23-enoate (PubChem CID 165234747) has the molecular formula C74H142O6 and a molecular weight of 1127.94 g/mol. Its IUPAC name is (3-heptadecanoyloxy-2-icosanoyloxypropyl) (Z)-tetratriacont-23-enoate.

Molecular Properties

• Compound Name: (3-heptadecanoyloxy-2-icosanoyloxypropyl) (Z)-tetratriacont-23-enoate
• PubChem CID: 165234747
• Molecular Formula: C74H142O6
• Molecular Weight: 1127.94 g/mol
• Exact Mass: 1127.08
• IUPAC Name: (3-heptadecanoyloxy-2-icosanoyloxypropyl) (Z)-tetratriacont-23-enoate
• SMILES: CCCCCCCCCC/C=C\CCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C74H142O6/c1-4-7-10-13-16-19-22-25-28-30-31-32-33-34-35-36-37-38-39-40-41-42-43-45-46-49-52-55-58-61-64-67-73(76)79-70-71(69-78-72(75)66-63-60-57-54-51-48-27-24-21-18-15-12-9-6-3)80-74(77)68-65-62-59-56-53-50-47-44-29-26-23-20-17-14-11-8-5-2/h30-31,71H,4-29,32-70H2,1-3H3/b31-30-
• InChIKey: JHDGNZXJMKRUSF-KTMFPKCZSA-N
• XLogP: 25.18
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 69
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1127.94
LogP ≤ 5	25.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3-heptadecanoyloxy-2-icosanoyloxypropyl) (Z)-tetratriacont-23-enoate?

The IUPAC name of (3-heptadecanoyloxy-2-icosanoyloxypropyl) (Z)-tetratriacont-23-enoate (CID 165234747) is (3-heptadecanoyloxy-2-icosanoyloxypropyl) (Z)-tetratriacont-23-enoate.

What is the SMILES notation for (3-heptadecanoyloxy-2-icosanoyloxypropyl) (Z)-tetratriacont-23-enoate?

The canonical SMILES for (3-heptadecanoyloxy-2-icosanoyloxypropyl) (Z)-tetratriacont-23-enoate is CCCCCCCCCC/C=C\CCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCC.

What is the InChIKey of (3-heptadecanoyloxy-2-icosanoyloxypropyl) (Z)-tetratriacont-23-enoate?

The InChIKey is JHDGNZXJMKRUSF-KTMFPKCZSA-N. The full InChI is InChI=1S/C74H142O6/c1-4-7-10-13-16-19-22-25-28-30-31-32-33-34-35-36-37-38-39-40-41-42-43-45-46-49-52-55-58-61-64-67-73(76)79-70-71(69-78-72(75)66-63-60-57-54-51-48-27-24-21-18-15-12-9-6-3)80-74(77)68-65-62-59-56-53-50-47-44-29-26-23-20-17-14-11-8-5-2/h30-31,71H,4-29,32-70H2,1-3H3/b31-30-.

What are the key properties of (3-heptadecanoyloxy-2-icosanoyloxypropyl) (Z)-tetratriacont-23-enoate?

(3-heptadecanoyloxy-2-icosanoyloxypropyl) (Z)-tetratriacont-23-enoate has a molecular weight of 1127.94 g/mol, XLogP of 25.18, 69 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3-heptadecanoyloxy-2-icosanoyloxypropyl) (Z)-tetratriacont-23-enoate is sourced from PubChem (CID 165234747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).