4-[[2-[(8Z,11Z)-heptadeca-8,11-dienyl]-1,3-dithian-2-yl]methyl]-2,2-dimethyl-1,3-dioxolane

C27H48O2S2 — CID 10895963

About 4-[[2-[(8Z,11Z)-heptadeca-8,11-dienyl]-1,3-dithian-2-yl]methyl]-2,2-dimethyl-1,3-dioxolane

4-[[2-[(8Z,11Z)-heptadeca-8,11-dienyl]-1,3-dithian-2-yl]methyl]-2,2-dimethyl-1,3-dioxolane (PubChem CID 10895963) has the molecular formula C27H48O2S2 and a molecular weight of 468.81 g/mol. Its IUPAC name is 4-[[2-[(8Z,11Z)-heptadeca-8,11-dienyl]-1,3-dithian-2-yl]methyl]-2,2-dimethyl-1,3-dioxolane.

Molecular Properties

• Compound Name: 4-[[2-[(8Z,11Z)-heptadeca-8,11-dienyl]-1,3-dithian-2-yl]methyl]-2,2-dimethyl-1,3-dioxolane
• PubChem CID: 10895963
• Molecular Formula: C27H48O2S2
• Molecular Weight: 468.81 g/mol
• Exact Mass: 468.31
• IUPAC Name: 4-[[2-[(8Z,11Z)-heptadeca-8,11-dienyl]-1,3-dithian-2-yl]methyl]-2,2-dimethyl-1,3-dioxolane
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCC1(CC2COC(C)(C)O2)SCCCS1
• InChI: InChI=1S/C27H48O2S2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-27(30-21-19-22-31-27)23-25-24-28-26(2,3)29-25/h8-9,11-12,25H,4-7,10,13-24H2,1-3H3/b9-8-,12-11-
• InChIKey: AQIGNFXEDLMXGV-MURFETPASA-N
• XLogP: 8.91
• TPSA: 18.46 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 16
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.81
LogP ≤ 5	8.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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 4-[[2-[(8Z,11Z)-heptadeca-8,11-dienyl]-1,3-dithian-2-yl]methyl]-2,2-dimethyl-1,3-dioxolane?

The IUPAC name of 4-[[2-[(8Z,11Z)-heptadeca-8,11-dienyl]-1,3-dithian-2-yl]methyl]-2,2-dimethyl-1,3-dioxolane (CID 10895963) is 4-[[2-[(8Z,11Z)-heptadeca-8,11-dienyl]-1,3-dithian-2-yl]methyl]-2,2-dimethyl-1,3-dioxolane.

What is the SMILES notation for 4-[[2-[(8Z,11Z)-heptadeca-8,11-dienyl]-1,3-dithian-2-yl]methyl]-2,2-dimethyl-1,3-dioxolane?

The canonical SMILES for 4-[[2-[(8Z,11Z)-heptadeca-8,11-dienyl]-1,3-dithian-2-yl]methyl]-2,2-dimethyl-1,3-dioxolane is CCCCC/C=C\C/C=C\CCCCCCCC1(CC2COC(C)(C)O2)SCCCS1.

What is the InChIKey of 4-[[2-[(8Z,11Z)-heptadeca-8,11-dienyl]-1,3-dithian-2-yl]methyl]-2,2-dimethyl-1,3-dioxolane?

The InChIKey is AQIGNFXEDLMXGV-MURFETPASA-N. The full InChI is InChI=1S/C27H48O2S2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-27(30-21-19-22-31-27)23-25-24-28-26(2,3)29-25/h8-9,11-12,25H,4-7,10,13-24H2,1-3H3/b9-8-,12-11-.

What are the key properties of 4-[[2-[(8Z,11Z)-heptadeca-8,11-dienyl]-1,3-dithian-2-yl]methyl]-2,2-dimethyl-1,3-dioxolane?

4-[[2-[(8Z,11Z)-heptadeca-8,11-dienyl]-1,3-dithian-2-yl]methyl]-2,2-dimethyl-1,3-dioxolane has a molecular weight of 468.81 g/mol, XLogP of 8.91, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[(8Z,11Z)-heptadeca-8,11-dienyl]-1,3-dithian-2-yl]methyl]-2,2-dimethyl-1,3-dioxolane is sourced from PubChem (CID 10895963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).