2,3-dimethylbutyl (18Z,21Z,23E)-10-(2-piperidin-1-ylethyl)heptacosa-18,21,23-trienoate

C40H73NO2 — CID 170072525

About 2,3-dimethylbutyl (18Z,21Z,23E)-10-(2-piperidin-1-ylethyl)heptacosa-18,21,23-trienoate

2,3-dimethylbutyl (18Z,21Z,23E)-10-(2-piperidin-1-ylethyl)heptacosa-18,21,23-trienoate (PubChem CID 170072525) has the molecular formula C40H73NO2 and a molecular weight of 600.03 g/mol. Its IUPAC name is 2,3-dimethylbutyl (18Z,21Z,23E)-10-(2-piperidin-1-ylethyl)heptacosa-18,21,23-trienoate.

Molecular Properties

• Compound Name: 2,3-dimethylbutyl (18Z,21Z,23E)-10-(2-piperidin-1-ylethyl)heptacosa-18,21,23-trienoate
• PubChem CID: 170072525
• Molecular Formula: C40H73NO2
• Molecular Weight: 600.03 g/mol
• Exact Mass: 599.56
• IUPAC Name: 2,3-dimethylbutyl (18Z,21Z,23E)-10-(2-piperidin-1-ylethyl)heptacosa-18,21,23-trienoate
• SMILES: CCC/C=C/C=C\C/C=C\CCCCCCCC(CCCCCCCCC(=O)OCC(C)C(C)C)CCN1CCCCC1
• InChI: InChI=1S/C40H73NO2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-20-24-29-39(32-35-41-33-27-23-28-34-41)30-25-21-18-19-22-26-31-40(42)43-36-38(4)37(2)3/h7-10,12-13,37-39H,5-6,11,14-36H2,1-4H3/b8-7+,10-9-,13-12-
• InChIKey: XLKVXSGCURHQKU-QGZCUJNXSA-N
• XLogP: 12.02
• TPSA: 29.54 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 28
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.03
LogP ≤ 5	12.02
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethylbutyl (18Z,21Z,23E)-10-(2-piperidin-1-ylethyl)heptacosa-18,21,23-trienoate?

The IUPAC name of 2,3-dimethylbutyl (18Z,21Z,23E)-10-(2-piperidin-1-ylethyl)heptacosa-18,21,23-trienoate (CID 170072525) is 2,3-dimethylbutyl (18Z,21Z,23E)-10-(2-piperidin-1-ylethyl)heptacosa-18,21,23-trienoate.

What is the SMILES notation for 2,3-dimethylbutyl (18Z,21Z,23E)-10-(2-piperidin-1-ylethyl)heptacosa-18,21,23-trienoate?

The canonical SMILES for 2,3-dimethylbutyl (18Z,21Z,23E)-10-(2-piperidin-1-ylethyl)heptacosa-18,21,23-trienoate is CCC/C=C/C=C\C/C=C\CCCCCCCC(CCCCCCCCC(=O)OCC(C)C(C)C)CCN1CCCCC1.

What is the InChIKey of 2,3-dimethylbutyl (18Z,21Z,23E)-10-(2-piperidin-1-ylethyl)heptacosa-18,21,23-trienoate?

The InChIKey is XLKVXSGCURHQKU-QGZCUJNXSA-N. The full InChI is InChI=1S/C40H73NO2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-20-24-29-39(32-35-41-33-27-23-28-34-41)30-25-21-18-19-22-26-31-40(42)43-36-38(4)37(2)3/h7-10,12-13,37-39H,5-6,11,14-36H2,1-4H3/b8-7+,10-9-,13-12-.

What are the key properties of 2,3-dimethylbutyl (18Z,21Z,23E)-10-(2-piperidin-1-ylethyl)heptacosa-18,21,23-trienoate?

2,3-dimethylbutyl (18Z,21Z,23E)-10-(2-piperidin-1-ylethyl)heptacosa-18,21,23-trienoate has a molecular weight of 600.03 g/mol, XLogP of 12.02, 28 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3-dimethylbutyl (18Z,21Z,23E)-10-(2-piperidin-1-ylethyl)heptacosa-18,21,23-trienoate is sourced from PubChem (CID 170072525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).