2-[(2S)-4-[(8Z,11Z)-heptadeca-8,11-dienyl]-2-methyl-1,3-dioxolan-2-yl]-N,N-dimethylethanamine

C25H47NO2 — CID 138714869

About 2-[(2S)-4-[(8Z,11Z)-heptadeca-8,11-dienyl]-2-methyl-1,3-dioxolan-2-yl]-N,N-dimethylethanamine

2-[(2S)-4-[(8Z,11Z)-heptadeca-8,11-dienyl]-2-methyl-1,3-dioxolan-2-yl]-N,N-dimethylethanamine (PubChem CID 138714869) has the molecular formula C25H47NO2 and a molecular weight of 393.66 g/mol. Its IUPAC name is 2-[(2S)-4-[(8Z,11Z)-heptadeca-8,11-dienyl]-2-methyl-1,3-dioxolan-2-yl]-N,N-dimethylethanamine.

Molecular Properties

• Compound Name: 2-[(2S)-4-[(8Z,11Z)-heptadeca-8,11-dienyl]-2-methyl-1,3-dioxolan-2-yl]-N,N-dimethylethanamine
• PubChem CID: 138714869
• Molecular Formula: C25H47NO2
• Molecular Weight: 393.66 g/mol
• Exact Mass: 393.36
• IUPAC Name: 2-[(2S)-4-[(8Z,11Z)-heptadeca-8,11-dienyl]-2-methyl-1,3-dioxolan-2-yl]-N,N-dimethylethanamine
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCC1CO[C@](C)(CCN(C)C)O1
• InChI: InChI=1S/C25H47NO2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-23-27-25(2,28-24)21-22-26(3)4/h9-10,12-13,24H,5-8,11,14-23H2,1-4H3/b10-9-,13-12-/t24?,25-/m0/s1
• InChIKey: USBFELZJYJJRPU-BNFPXNRKSA-N
• XLogP: 6.88
• TPSA: 21.70 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 17
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	393.66
LogP ≤ 5	6.88
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 2-[(2S)-4-[(8Z,11Z)-heptadeca-8,11-dienyl]-2-methyl-1,3-dioxolan-2-yl]-N,N-dimethylethanamine?

The IUPAC name of 2-[(2S)-4-[(8Z,11Z)-heptadeca-8,11-dienyl]-2-methyl-1,3-dioxolan-2-yl]-N,N-dimethylethanamine (CID 138714869) is 2-[(2S)-4-[(8Z,11Z)-heptadeca-8,11-dienyl]-2-methyl-1,3-dioxolan-2-yl]-N,N-dimethylethanamine.

What is the SMILES notation for 2-[(2S)-4-[(8Z,11Z)-heptadeca-8,11-dienyl]-2-methyl-1,3-dioxolan-2-yl]-N,N-dimethylethanamine?

The canonical SMILES for 2-[(2S)-4-[(8Z,11Z)-heptadeca-8,11-dienyl]-2-methyl-1,3-dioxolan-2-yl]-N,N-dimethylethanamine is CCCCC/C=C\C/C=C\CCCCCCCC1CO[C@](C)(CCN(C)C)O1.

What is the InChIKey of 2-[(2S)-4-[(8Z,11Z)-heptadeca-8,11-dienyl]-2-methyl-1,3-dioxolan-2-yl]-N,N-dimethylethanamine?

The InChIKey is USBFELZJYJJRPU-BNFPXNRKSA-N. The full InChI is InChI=1S/C25H47NO2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-23-27-25(2,28-24)21-22-26(3)4/h9-10,12-13,24H,5-8,11,14-23H2,1-4H3/b10-9-,13-12-/t24?,25-/m0/s1.

What are the key properties of 2-[(2S)-4-[(8Z,11Z)-heptadeca-8,11-dienyl]-2-methyl-1,3-dioxolan-2-yl]-N,N-dimethylethanamine?

2-[(2S)-4-[(8Z,11Z)-heptadeca-8,11-dienyl]-2-methyl-1,3-dioxolan-2-yl]-N,N-dimethylethanamine has a molecular weight of 393.66 g/mol, XLogP of 6.88, 17 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-4-[(8Z,11Z)-heptadeca-8,11-dienyl]-2-methyl-1,3-dioxolan-2-yl]-N,N-dimethylethanamine is sourced from PubChem (CID 138714869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).