2-[2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxan-5-yl]-N-methylethanamine

C43H79NO2 — CID 155439873

About 2-[2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxan-5-yl]-N-methylethanamine

2-[2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxan-5-yl]-N-methylethanamine (PubChem CID 155439873) has the molecular formula C43H79NO2 and a molecular weight of 642.11 g/mol. Its IUPAC name is 2-[2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxan-5-yl]-N-methylethanamine.

Molecular Properties

• Compound Name: 2-[2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxan-5-yl]-N-methylethanamine
• PubChem CID: 155439873
• Molecular Formula: C43H79NO2
• Molecular Weight: 642.11 g/mol
• Exact Mass: 641.61
• IUPAC Name: 2-[2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxan-5-yl]-N-methylethanamine
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCCC1(CCCCCCCC/C=C\C/C=C\CCCCC)OCC(CCNC)CO1
• InChI: InChI=1S/C43H79NO2/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-37-43(45-40-42(41-46-43)36-39-44-3)38-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h12-15,18-21,42,44H,4-11,16-17,22-41H2,1-3H3/b14-12-,15-13-,20-18-,21-19-
• InChIKey: RNUCBKQXASKDDY-QYCRHRGJSA-N
• XLogP: 13.36
• TPSA: 30.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 33
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.11
LogP ≤ 5	13.36
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 2-[2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxan-5-yl]-N-methylethanamine?

The IUPAC name of 2-[2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxan-5-yl]-N-methylethanamine (CID 155439873) is 2-[2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxan-5-yl]-N-methylethanamine.

What is the SMILES notation for 2-[2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxan-5-yl]-N-methylethanamine?

The canonical SMILES for 2-[2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxan-5-yl]-N-methylethanamine is CCCCC/C=C\C/C=C\CCCCCCCCC1(CCCCCCCC/C=C\C/C=C\CCCCC)OCC(CCNC)CO1.

What is the InChIKey of 2-[2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxan-5-yl]-N-methylethanamine?

The InChIKey is RNUCBKQXASKDDY-QYCRHRGJSA-N. The full InChI is InChI=1S/C43H79NO2/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-37-43(45-40-42(41-46-43)36-39-44-3)38-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h12-15,18-21,42,44H,4-11,16-17,22-41H2,1-3H3/b14-12-,15-13-,20-18-,21-19-.

What are the key properties of 2-[2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxan-5-yl]-N-methylethanamine?

2-[2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxan-5-yl]-N-methylethanamine has a molecular weight of 642.11 g/mol, XLogP of 13.36, 33 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxan-5-yl]-N-methylethanamine is sourced from PubChem (CID 155439873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).