4-[[2-butoxy-3-[2-butoxy-3-[2-butoxy-3-(2-butoxy-3-prop-2-enoxypropoxy)propoxy]propoxy]propoxy]methyl]-2,2-dimethyl-1,3-dioxolane

C37H72O11 — CID 177103576

About 4-[[2-butoxy-3-[2-butoxy-3-[2-butoxy-3-(2-butoxy-3-prop-2-enoxypropoxy)propoxy]propoxy]propoxy]methyl]-2,2-dimethyl-1,3-dioxolane

4-[[2-butoxy-3-[2-butoxy-3-[2-butoxy-3-(2-butoxy-3-prop-2-enoxypropoxy)propoxy]propoxy]propoxy]methyl]-2,2-dimethyl-1,3-dioxolane (PubChem CID 177103576) has the molecular formula C37H72O11 and a molecular weight of 692.97 g/mol. Its IUPAC name is 4-[[2-butoxy-3-[2-butoxy-3-[2-butoxy-3-(2-butoxy-3-prop-2-enoxypropoxy)propoxy]propoxy]propoxy]methyl]-2,2-dimethyl-1,3-dioxolane.

Molecular Properties

• Compound Name: 4-[[2-butoxy-3-[2-butoxy-3-[2-butoxy-3-(2-butoxy-3-prop-2-enoxypropoxy)propoxy]propoxy]propoxy]methyl]-2,2-dimethyl-1,3-dioxolane
• PubChem CID: 177103576
• Molecular Formula: C37H72O11
• Molecular Weight: 692.97 g/mol
• Exact Mass: 692.51
• IUPAC Name: 4-[[2-butoxy-3-[2-butoxy-3-[2-butoxy-3-(2-butoxy-3-prop-2-enoxypropoxy)propoxy]propoxy]propoxy]methyl]-2,2-dimethyl-1,3-dioxolane
• SMILES: C=CCOCC(COCC(COCC(COCC(COCC1COC(C)(C)O1)OCCCC)OCCCC)OCCCC)OCCCC
• InChI: InChI=1S/C37H72O11/c1-8-13-18-43-32(22-38-17-12-5)23-39-24-33(44-19-14-9-2)25-40-26-34(45-20-15-10-3)27-41-28-35(46-21-16-11-4)29-42-30-36-31-47-37(6,7)48-36/h12,32-36H,5,8-11,13-31H2,1-4,6-7H3
• InChIKey: JTUQBFKLMNJSJI-UHFFFAOYSA-N
• XLogP: 6.15
• TPSA: 101.53 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 36
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	692.97
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

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-butoxy-3-[2-butoxy-3-[2-butoxy-3-(2-butoxy-3-prop-2-enoxypropoxy)propoxy]propoxy]propoxy]methyl]-2,2-dimethyl-1,3-dioxolane?

The IUPAC name of 4-[[2-butoxy-3-[2-butoxy-3-[2-butoxy-3-(2-butoxy-3-prop-2-enoxypropoxy)propoxy]propoxy]propoxy]methyl]-2,2-dimethyl-1,3-dioxolane (CID 177103576) is 4-[[2-butoxy-3-[2-butoxy-3-[2-butoxy-3-(2-butoxy-3-prop-2-enoxypropoxy)propoxy]propoxy]propoxy]methyl]-2,2-dimethyl-1,3-dioxolane.

What is the SMILES notation for 4-[[2-butoxy-3-[2-butoxy-3-[2-butoxy-3-(2-butoxy-3-prop-2-enoxypropoxy)propoxy]propoxy]propoxy]methyl]-2,2-dimethyl-1,3-dioxolane?

The canonical SMILES for 4-[[2-butoxy-3-[2-butoxy-3-[2-butoxy-3-(2-butoxy-3-prop-2-enoxypropoxy)propoxy]propoxy]propoxy]methyl]-2,2-dimethyl-1,3-dioxolane is C=CCOCC(COCC(COCC(COCC(COCC1COC(C)(C)O1)OCCCC)OCCCC)OCCCC)OCCCC.

What is the InChIKey of 4-[[2-butoxy-3-[2-butoxy-3-[2-butoxy-3-(2-butoxy-3-prop-2-enoxypropoxy)propoxy]propoxy]propoxy]methyl]-2,2-dimethyl-1,3-dioxolane?

The InChIKey is JTUQBFKLMNJSJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H72O11/c1-8-13-18-43-32(22-38-17-12-5)23-39-24-33(44-19-14-9-2)25-40-26-34(45-20-15-10-3)27-41-28-35(46-21-16-11-4)29-42-30-36-31-47-37(6,7)48-36/h12,32-36H,5,8-11,13-31H2,1-4,6-7H3.

What are the key properties of 4-[[2-butoxy-3-[2-butoxy-3-[2-butoxy-3-(2-butoxy-3-prop-2-enoxypropoxy)propoxy]propoxy]propoxy]methyl]-2,2-dimethyl-1,3-dioxolane?

4-[[2-butoxy-3-[2-butoxy-3-[2-butoxy-3-(2-butoxy-3-prop-2-enoxypropoxy)propoxy]propoxy]propoxy]methyl]-2,2-dimethyl-1,3-dioxolane has a molecular weight of 692.97 g/mol, XLogP of 6.15, 36 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-butoxy-3-[2-butoxy-3-[2-butoxy-3-(2-butoxy-3-prop-2-enoxypropoxy)propoxy]propoxy]propoxy]methyl]-2,2-dimethyl-1,3-dioxolane is sourced from PubChem (CID 177103576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).