tert-butyl-[(3R,4S,5S,6S,8E,10R,12E)-4,12-diethyl-3-(methoxymethoxy)-6,8,10-trimethylhexadeca-8,12-dien-5-yl]oxy-dimethylsilane

C31H62O3Si — CID 11706179

About tert-butyl-[(3R,4S,5S,6S,8E,10R,12E)-4,12-diethyl-3-(methoxymethoxy)-6,8,10-trimethylhexadeca-8,12-dien-5-yl]oxy-dimethylsilane

tert-butyl-[(3R,4S,5S,6S,8E,10R,12E)-4,12-diethyl-3-(methoxymethoxy)-6,8,10-trimethylhexadeca-8,12-dien-5-yl]oxy-dimethylsilane (PubChem CID 11706179) has the molecular formula C31H62O3Si and a molecular weight of 510.92 g/mol. Its IUPAC name is tert-butyl-[(3R,4S,5S,6S,8E,10R,12E)-4,12-diethyl-3-(methoxymethoxy)-6,8,10-trimethylhexadeca-8,12-dien-5-yl]oxy-dimethylsilane.

Molecular Properties

• Compound Name: tert-butyl-[(3R,4S,5S,6S,8E,10R,12E)-4,12-diethyl-3-(methoxymethoxy)-6,8,10-trimethylhexadeca-8,12-dien-5-yl]oxy-dimethylsilane
• PubChem CID: 11706179
• Molecular Formula: C31H62O3Si
• Molecular Weight: 510.92 g/mol
• Exact Mass: 510.45
• IUPAC Name: tert-butyl-[(3R,4S,5S,6S,8E,10R,12E)-4,12-diethyl-3-(methoxymethoxy)-6,8,10-trimethylhexadeca-8,12-dien-5-yl]oxy-dimethylsilane
• SMILES: CCC/C=C(\CC)C[C@@H](C)/C=C(\C)C[C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CC)[C@@H](CC)OCOC
• InChI: InChI=1S/C31H62O3Si/c1-14-18-19-27(15-2)22-25(6)20-24(5)21-26(7)30(34-35(12,13)31(8,9)10)28(16-3)29(17-4)33-23-32-11/h19-20,25-26,28-30H,14-18,21-23H2,1-13H3/b24-20+,27-19+/t25-,26-,28-,29+,30-/m0/s1
• InChIKey: PYQVRPIKPBWMSX-WDYUKZQJSA-N
• XLogP: 9.94
• TPSA: 27.69 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 18
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.92
LogP ≤ 5	9.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', '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 tert-butyl-[(3R,4S,5S,6S,8E,10R,12E)-4,12-diethyl-3-(methoxymethoxy)-6,8,10-trimethylhexadeca-8,12-dien-5-yl]oxy-dimethylsilane?

The IUPAC name of tert-butyl-[(3R,4S,5S,6S,8E,10R,12E)-4,12-diethyl-3-(methoxymethoxy)-6,8,10-trimethylhexadeca-8,12-dien-5-yl]oxy-dimethylsilane (CID 11706179) is tert-butyl-[(3R,4S,5S,6S,8E,10R,12E)-4,12-diethyl-3-(methoxymethoxy)-6,8,10-trimethylhexadeca-8,12-dien-5-yl]oxy-dimethylsilane.

What is the SMILES notation for tert-butyl-[(3R,4S,5S,6S,8E,10R,12E)-4,12-diethyl-3-(methoxymethoxy)-6,8,10-trimethylhexadeca-8,12-dien-5-yl]oxy-dimethylsilane?

The canonical SMILES for tert-butyl-[(3R,4S,5S,6S,8E,10R,12E)-4,12-diethyl-3-(methoxymethoxy)-6,8,10-trimethylhexadeca-8,12-dien-5-yl]oxy-dimethylsilane is CCC/C=C(\CC)C[C@@H](C)/C=C(\C)C[C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CC)[C@@H](CC)OCOC.

What is the InChIKey of tert-butyl-[(3R,4S,5S,6S,8E,10R,12E)-4,12-diethyl-3-(methoxymethoxy)-6,8,10-trimethylhexadeca-8,12-dien-5-yl]oxy-dimethylsilane?

The InChIKey is PYQVRPIKPBWMSX-WDYUKZQJSA-N. The full InChI is InChI=1S/C31H62O3Si/c1-14-18-19-27(15-2)22-25(6)20-24(5)21-26(7)30(34-35(12,13)31(8,9)10)28(16-3)29(17-4)33-23-32-11/h19-20,25-26,28-30H,14-18,21-23H2,1-13H3/b24-20+,27-19+/t25-,26-,28-,29+,30-/m0/s1.

What are the key properties of tert-butyl-[(3R,4S,5S,6S,8E,10R,12E)-4,12-diethyl-3-(methoxymethoxy)-6,8,10-trimethylhexadeca-8,12-dien-5-yl]oxy-dimethylsilane?

tert-butyl-[(3R,4S,5S,6S,8E,10R,12E)-4,12-diethyl-3-(methoxymethoxy)-6,8,10-trimethylhexadeca-8,12-dien-5-yl]oxy-dimethylsilane has a molecular weight of 510.92 g/mol, XLogP of 9.94, 18 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl-[(3R,4S,5S,6S,8E,10R,12E)-4,12-diethyl-3-(methoxymethoxy)-6,8,10-trimethylhexadeca-8,12-dien-5-yl]oxy-dimethylsilane is sourced from PubChem (CID 11706179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).