(2S,3R,4S,6R)-4-(methoxymethoxy)-3-(methoxymethoxymethyl)-2-[(E)-pent-1-enyl]-6-undecyloxane

C26H50O5 — CID 11590343

About (2S,3R,4S,6R)-4-(methoxymethoxy)-3-(methoxymethoxymethyl)-2-[(E)-pent-1-enyl]-6-undecyloxane

(2S,3R,4S,6R)-4-(methoxymethoxy)-3-(methoxymethoxymethyl)-2-[(E)-pent-1-enyl]-6-undecyloxane (PubChem CID 11590343) has the molecular formula C26H50O5 and a molecular weight of 442.68 g/mol. Its IUPAC name is (2S,3R,4S,6R)-4-(methoxymethoxy)-3-(methoxymethoxymethyl)-2-[(E)-pent-1-enyl]-6-undecyloxane.

Molecular Properties

• Compound Name: (2S,3R,4S,6R)-4-(methoxymethoxy)-3-(methoxymethoxymethyl)-2-[(E)-pent-1-enyl]-6-undecyloxane
• PubChem CID: 11590343
• Molecular Formula: C26H50O5
• Molecular Weight: 442.68 g/mol
• Exact Mass: 442.37
• IUPAC Name: (2S,3R,4S,6R)-4-(methoxymethoxy)-3-(methoxymethoxymethyl)-2-[(E)-pent-1-enyl]-6-undecyloxane
• SMILES: CCC/C=C/[C@@H]1O[C@H](CCCCCCCCCCC)C[C@H](OCOC)C1COCOC
• InChI: InChI=1S/C26H50O5/c1-5-7-9-10-11-12-13-14-16-17-23-19-26(30-22-28-4)24(20-29-21-27-3)25(31-23)18-15-8-6-2/h15,18,23-26H,5-14,16-17,19-22H2,1-4H3/b18-15+/t23-,24?,25+,26+/m1/s1
• InChIKey: PMNYGBASEQNEFM-MZYJVEEPSA-N
• XLogP: 6.65
• TPSA: 46.15 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 20
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	442.68
LogP ≤ 5	6.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,6R)-4-(methoxymethoxy)-3-(methoxymethoxymethyl)-2-[(E)-pent-1-enyl]-6-undecyloxane?

The IUPAC name of (2S,3R,4S,6R)-4-(methoxymethoxy)-3-(methoxymethoxymethyl)-2-[(E)-pent-1-enyl]-6-undecyloxane (CID 11590343) is (2S,3R,4S,6R)-4-(methoxymethoxy)-3-(methoxymethoxymethyl)-2-[(E)-pent-1-enyl]-6-undecyloxane.

What is the SMILES notation for (2S,3R,4S,6R)-4-(methoxymethoxy)-3-(methoxymethoxymethyl)-2-[(E)-pent-1-enyl]-6-undecyloxane?

The canonical SMILES for (2S,3R,4S,6R)-4-(methoxymethoxy)-3-(methoxymethoxymethyl)-2-[(E)-pent-1-enyl]-6-undecyloxane is CCC/C=C/[C@@H]1O[C@H](CCCCCCCCCCC)C[C@H](OCOC)C1COCOC.

What is the InChIKey of (2S,3R,4S,6R)-4-(methoxymethoxy)-3-(methoxymethoxymethyl)-2-[(E)-pent-1-enyl]-6-undecyloxane?

The InChIKey is PMNYGBASEQNEFM-MZYJVEEPSA-N. The full InChI is InChI=1S/C26H50O5/c1-5-7-9-10-11-12-13-14-16-17-23-19-26(30-22-28-4)24(20-29-21-27-3)25(31-23)18-15-8-6-2/h15,18,23-26H,5-14,16-17,19-22H2,1-4H3/b18-15+/t23-,24?,25+,26+/m1/s1.

What are the key properties of (2S,3R,4S,6R)-4-(methoxymethoxy)-3-(methoxymethoxymethyl)-2-[(E)-pent-1-enyl]-6-undecyloxane?

(2S,3R,4S,6R)-4-(methoxymethoxy)-3-(methoxymethoxymethyl)-2-[(E)-pent-1-enyl]-6-undecyloxane has a molecular weight of 442.68 g/mol, XLogP of 6.65, 20 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,4S,6R)-4-(methoxymethoxy)-3-(methoxymethoxymethyl)-2-[(E)-pent-1-enyl]-6-undecyloxane is sourced from PubChem (CID 11590343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).