3-(3-but-1-enoxypropyl)-2,2,3-tributoxyoxane

C₂₄H₄₆O₅ — CID 150903948

About 3-(3-but-1-enoxypropyl)-2,2,3-tributoxyoxane

3-(3-but-1-enoxypropyl)-2,2,3-tributoxyoxane (PubChem CID 150903948) has the molecular formula C₂₄H₄₆O₅ and a molecular weight of 414.63 g/mol. Its IUPAC name is 3-(3-but-1-enoxypropyl)-2,2,3-tributoxyoxane.

Molecular Properties

• Compound Name: 3-(3-but-1-enoxypropyl)-2,2,3-tributoxyoxane
• PubChem CID: 150903948
• Molecular Formula: C₂₄H₄₆O₅
• Molecular Weight: 414.63 g/mol
• Exact Mass: 414.33
• IUPAC Name: 3-(3-but-1-enoxypropyl)-2,2,3-tributoxyoxane
• SMILES: CCC=COCCCC1(OCCCC)CCCOC1(OCCCC)OCCCC
• InChI: InChI=1S/C24H46O5/c1-5-9-17-25-18-13-15-23(26-19-10-6-2)16-14-22-29-24(23,27-20-11-7-3)28-21-12-8-4/h9,17H,5-8,10-16,18-22H2,1-4H3
• InChIKey: LAOVPZGABQBJSR-UHFFFAOYSA-N
• XLogP: 6.36
• TPSA: 46.15 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 18
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	414.63
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(3-but-1-enoxypropyl)-2,2,3-tributoxyoxane?

The IUPAC name of 3-(3-but-1-enoxypropyl)-2,2,3-tributoxyoxane (CID 150903948) is 3-(3-but-1-enoxypropyl)-2,2,3-tributoxyoxane.

What is the SMILES notation for 3-(3-but-1-enoxypropyl)-2,2,3-tributoxyoxane?

The canonical SMILES for 3-(3-but-1-enoxypropyl)-2,2,3-tributoxyoxane is CCC=COCCCC1(OCCCC)CCCOC1(OCCCC)OCCCC.

What is the InChIKey of 3-(3-but-1-enoxypropyl)-2,2,3-tributoxyoxane?

The InChIKey is LAOVPZGABQBJSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H46O5/c1-5-9-17-25-18-13-15-23(26-19-10-6-2)16-14-22-29-24(23,27-20-11-7-3)28-21-12-8-4/h9,17H,5-8,10-16,18-22H2,1-4H3.

What are the key properties of 3-(3-but-1-enoxypropyl)-2,2,3-tributoxyoxane?

3-(3-but-1-enoxypropyl)-2,2,3-tributoxyoxane has a molecular weight of 414.63 g/mol, XLogP of 6.36, 18 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-but-1-enoxypropyl)-2,2,3-tributoxyoxane is sourced from PubChem (CID 150903948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 150903948 — identifiers, structure, computed properties (public domain)

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