2,2,3-trimethoxy-3-(10-prop-1-enoxyundecyl)oxane

C₂₂H₄₂O₅ — CID 151421747

About 2,2,3-trimethoxy-3-(10-prop-1-enoxyundecyl)oxane

2,2,3-trimethoxy-3-(10-prop-1-enoxyundecyl)oxane (PubChem CID 151421747) has the molecular formula C₂₂H₄₂O₅ and a molecular weight of 386.57 g/mol. Its IUPAC name is 2,2,3-trimethoxy-3-(10-prop-1-enoxyundecyl)oxane.

Molecular Properties

• Compound Name: 2,2,3-trimethoxy-3-(10-prop-1-enoxyundecyl)oxane
• PubChem CID: 151421747
• Molecular Formula: C₂₂H₄₂O₅
• Molecular Weight: 386.57 g/mol
• Exact Mass: 386.30
• IUPAC Name: 2,2,3-trimethoxy-3-(10-prop-1-enoxyundecyl)oxane
• SMILES: CC=COC(C)CCCCCCCCCC1(OC)CCCOC1(OC)OC
• InChI: InChI=1S/C22H42O5/c1-6-18-26-20(2)15-12-10-8-7-9-11-13-16-21(23-3)17-14-19-27-22(21,24-4)25-5/h6,18,20H,7-17,19H2,1-5H3
• InChIKey: PARJETWDYOMSCL-UHFFFAOYSA-N
• XLogP: 5.58
• TPSA: 46.15 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	386.57
LogP ≤ 5	5.58
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 2,2,3-trimethoxy-3-(10-prop-1-enoxyundecyl)oxane?

The IUPAC name of 2,2,3-trimethoxy-3-(10-prop-1-enoxyundecyl)oxane (CID 151421747) is 2,2,3-trimethoxy-3-(10-prop-1-enoxyundecyl)oxane.

What is the SMILES notation for 2,2,3-trimethoxy-3-(10-prop-1-enoxyundecyl)oxane?

The canonical SMILES for 2,2,3-trimethoxy-3-(10-prop-1-enoxyundecyl)oxane is CC=COC(C)CCCCCCCCCC1(OC)CCCOC1(OC)OC.

What is the InChIKey of 2,2,3-trimethoxy-3-(10-prop-1-enoxyundecyl)oxane?

The InChIKey is PARJETWDYOMSCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H42O5/c1-6-18-26-20(2)15-12-10-8-7-9-11-13-16-21(23-3)17-14-19-27-22(21,24-4)25-5/h6,18,20H,7-17,19H2,1-5H3.

What are the key properties of 2,2,3-trimethoxy-3-(10-prop-1-enoxyundecyl)oxane?

2,2,3-trimethoxy-3-(10-prop-1-enoxyundecyl)oxane has a molecular weight of 386.57 g/mol, XLogP of 5.58, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2,3-trimethoxy-3-(10-prop-1-enoxyundecyl)oxane is sourced from PubChem (CID 151421747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 151421747 — identifiers, structure, computed properties (public domain)

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