1-[5-[5-[6-[tert-butyl(dimethyl)silyl]oxy-1-(methoxymethoxy)deca-2,9-diynyl]oxolan-2-yl]oxolan-2-yl]undecan-1-ol

C37H66O6Si — CID 87530115

About 1-[5-[5-[6-[tert-butyl(dimethyl)silyl]oxy-1-(methoxymethoxy)deca-2,9-diynyl]oxolan-2-yl]oxolan-2-yl]undecan-1-ol

1-[5-[5-[6-[tert-butyl(dimethyl)silyl]oxy-1-(methoxymethoxy)deca-2,9-diynyl]oxolan-2-yl]oxolan-2-yl]undecan-1-ol (PubChem CID 87530115) has the molecular formula C37H66O6Si and a molecular weight of 635.02 g/mol. Its IUPAC name is 1-[5-[5-[6-[tert-butyl(dimethyl)silyl]oxy-1-(methoxymethoxy)deca-2,9-diynyl]oxolan-2-yl]oxolan-2-yl]undecan-1-ol.

Molecular Properties

• Compound Name: 1-[5-[5-[6-[tert-butyl(dimethyl)silyl]oxy-1-(methoxymethoxy)deca-2,9-diynyl]oxolan-2-yl]oxolan-2-yl]undecan-1-ol
• PubChem CID: 87530115
• Molecular Formula: C37H66O6Si
• Molecular Weight: 635.02 g/mol
• Exact Mass: 634.46
• IUPAC Name: 1-[5-[5-[6-[tert-butyl(dimethyl)silyl]oxy-1-(methoxymethoxy)deca-2,9-diynyl]oxolan-2-yl]oxolan-2-yl]undecan-1-ol
• SMILES: C#CCCC(CCC#CC(OCOC)C1CCC(C2CCC(C(O)CCCCCCCCCC)O2)O1)O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C37H66O6Si/c1-9-11-13-14-15-16-17-18-23-31(38)32-25-26-35(41-32)36-28-27-34(42-36)33(40-29-39-6)24-20-19-22-30(21-12-10-2)43-44(7,8)37(3,4)5/h2,30-36,38H,9,11-19,21-23,25-29H2,1,3-8H3
• InChIKey: INQZPWQQHAJULY-UHFFFAOYSA-N
• XLogP: 8.55
• TPSA: 66.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 21
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.02
LogP ≤ 5	8.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[5-[5-[6-[tert-butyl(dimethyl)silyl]oxy-1-(methoxymethoxy)deca-2,9-diynyl]oxolan-2-yl]oxolan-2-yl]undecan-1-ol?

The IUPAC name of 1-[5-[5-[6-[tert-butyl(dimethyl)silyl]oxy-1-(methoxymethoxy)deca-2,9-diynyl]oxolan-2-yl]oxolan-2-yl]undecan-1-ol (CID 87530115) is 1-[5-[5-[6-[tert-butyl(dimethyl)silyl]oxy-1-(methoxymethoxy)deca-2,9-diynyl]oxolan-2-yl]oxolan-2-yl]undecan-1-ol.

What is the SMILES notation for 1-[5-[5-[6-[tert-butyl(dimethyl)silyl]oxy-1-(methoxymethoxy)deca-2,9-diynyl]oxolan-2-yl]oxolan-2-yl]undecan-1-ol?

The canonical SMILES for 1-[5-[5-[6-[tert-butyl(dimethyl)silyl]oxy-1-(methoxymethoxy)deca-2,9-diynyl]oxolan-2-yl]oxolan-2-yl]undecan-1-ol is C#CCCC(CCC#CC(OCOC)C1CCC(C2CCC(C(O)CCCCCCCCCC)O2)O1)O[Si](C)(C)C(C)(C)C.

What is the InChIKey of 1-[5-[5-[6-[tert-butyl(dimethyl)silyl]oxy-1-(methoxymethoxy)deca-2,9-diynyl]oxolan-2-yl]oxolan-2-yl]undecan-1-ol?

The InChIKey is INQZPWQQHAJULY-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H66O6Si/c1-9-11-13-14-15-16-17-18-23-31(38)32-25-26-35(41-32)36-28-27-34(42-36)33(40-29-39-6)24-20-19-22-30(21-12-10-2)43-44(7,8)37(3,4)5/h2,30-36,38H,9,11-19,21-23,25-29H2,1,3-8H3.

What are the key properties of 1-[5-[5-[6-[tert-butyl(dimethyl)silyl]oxy-1-(methoxymethoxy)deca-2,9-diynyl]oxolan-2-yl]oxolan-2-yl]undecan-1-ol?

1-[5-[5-[6-[tert-butyl(dimethyl)silyl]oxy-1-(methoxymethoxy)deca-2,9-diynyl]oxolan-2-yl]oxolan-2-yl]undecan-1-ol has a molecular weight of 635.02 g/mol, XLogP of 8.55, 21 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[5-[6-[tert-butyl(dimethyl)silyl]oxy-1-(methoxymethoxy)deca-2,9-diynyl]oxolan-2-yl]oxolan-2-yl]undecan-1-ol is sourced from PubChem (CID 87530115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).