4-(chloromethyl)-2-heptadeca-8,11-dienyl-2-octadeca-9,12-dienyl-1,3-dioxolane

C39H69ClO2 — CID 76749811

About 4-(chloromethyl)-2-heptadeca-8,11-dienyl-2-octadeca-9,12-dienyl-1,3-dioxolane

4-(chloromethyl)-2-heptadeca-8,11-dienyl-2-octadeca-9,12-dienyl-1,3-dioxolane (PubChem CID 76749811) has the molecular formula C39H69ClO2 and a molecular weight of 605.43 g/mol. Its IUPAC name is 4-(chloromethyl)-2-heptadeca-8,11-dienyl-2-octadeca-9,12-dienyl-1,3-dioxolane.

Molecular Properties

• Compound Name: 4-(chloromethyl)-2-heptadeca-8,11-dienyl-2-octadeca-9,12-dienyl-1,3-dioxolane
• PubChem CID: 76749811
• Molecular Formula: C39H69ClO2
• Molecular Weight: 605.43 g/mol
• Exact Mass: 604.50
• IUPAC Name: 4-(chloromethyl)-2-heptadeca-8,11-dienyl-2-octadeca-9,12-dienyl-1,3-dioxolane
• SMILES: CCCCCC=CCC=CCCCCCCCCC1(CCCCCCCC=CCC=CCCCCC)OCC(CCl)O1
• InChI: InChI=1S/C39H69ClO2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-39(41-37-38(36-40)42-39)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,38H,3-10,15-16,21-37H2,1-2H3
• InChIKey: MVGBWKHSJKTJPQ-UHFFFAOYSA-N
• XLogP: 13.35
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 30
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.43
LogP ≤ 5	13.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-2-heptadeca-8,11-dienyl-2-octadeca-9,12-dienyl-1,3-dioxolane?

The IUPAC name of 4-(chloromethyl)-2-heptadeca-8,11-dienyl-2-octadeca-9,12-dienyl-1,3-dioxolane (CID 76749811) is 4-(chloromethyl)-2-heptadeca-8,11-dienyl-2-octadeca-9,12-dienyl-1,3-dioxolane.

What is the SMILES notation for 4-(chloromethyl)-2-heptadeca-8,11-dienyl-2-octadeca-9,12-dienyl-1,3-dioxolane?

The canonical SMILES for 4-(chloromethyl)-2-heptadeca-8,11-dienyl-2-octadeca-9,12-dienyl-1,3-dioxolane is CCCCCC=CCC=CCCCCCCCCC1(CCCCCCCC=CCC=CCCCCC)OCC(CCl)O1.

What is the InChIKey of 4-(chloromethyl)-2-heptadeca-8,11-dienyl-2-octadeca-9,12-dienyl-1,3-dioxolane?

The InChIKey is MVGBWKHSJKTJPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H69ClO2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-39(41-37-38(36-40)42-39)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,38H,3-10,15-16,21-37H2,1-2H3.

What are the key properties of 4-(chloromethyl)-2-heptadeca-8,11-dienyl-2-octadeca-9,12-dienyl-1,3-dioxolane?

4-(chloromethyl)-2-heptadeca-8,11-dienyl-2-octadeca-9,12-dienyl-1,3-dioxolane has a molecular weight of 605.43 g/mol, XLogP of 13.35, 30 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(chloromethyl)-2-heptadeca-8,11-dienyl-2-octadeca-9,12-dienyl-1,3-dioxolane is sourced from PubChem (CID 76749811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).