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

C₁₈H₃₄O₅ — CID 151066748

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

3-(3-but-1-enoxypropyl)-2,2,3-triethoxyoxane (PubChem CID 151066748) has the molecular formula C₁₈H₃₄O₅ and a molecular weight of 330.47 g/mol. Its IUPAC name is 3-(3-but-1-enoxypropyl)-2,2,3-triethoxyoxane.

Molecular Properties

• Compound Name: 3-(3-but-1-enoxypropyl)-2,2,3-triethoxyoxane
• PubChem CID: 151066748
• Molecular Formula: C₁₈H₃₄O₅
• Molecular Weight: 330.47 g/mol
• Exact Mass: 330.24
• IUPAC Name: 3-(3-but-1-enoxypropyl)-2,2,3-triethoxyoxane
• SMILES: CCC=COCCCC1(OCC)CCCOC1(OCC)OCC
• InChI: InChI=1S/C18H34O5/c1-5-9-14-19-15-10-12-17(20-6-2)13-11-16-23-18(17,21-7-3)22-8-4/h9,14H,5-8,10-13,15-16H2,1-4H3
• InChIKey: MHHBWERIUKBFTM-UHFFFAOYSA-N
• XLogP: 4.02
• TPSA: 46.15 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	330.47
LogP ≤ 5	4.02
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-triethoxyoxane?

The IUPAC name of 3-(3-but-1-enoxypropyl)-2,2,3-triethoxyoxane (CID 151066748) is 3-(3-but-1-enoxypropyl)-2,2,3-triethoxyoxane.

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

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

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

The InChIKey is MHHBWERIUKBFTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34O5/c1-5-9-14-19-15-10-12-17(20-6-2)13-11-16-23-18(17,21-7-3)22-8-4/h9,14H,5-8,10-13,15-16H2,1-4H3.

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

3-(3-but-1-enoxypropyl)-2,2,3-triethoxyoxane has a molecular weight of 330.47 g/mol, XLogP of 4.02, 12 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-triethoxyoxane is sourced from PubChem (CID 151066748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 151066748 — identifiers, structure, computed properties (public domain)

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