12,12,12-tris(3,7-dimethylocta-2,6-dienoxy)dodecylsilane

C42H76O3Si — CID 173099871

IUPAC12,12,12-tris(3,7-dimethylocta-2,6-dienoxy)dodecylsilane
SMILESCC(C)=CCCC(C)=CCOC(CCCCCCCCCCC[SiH3])(OCC=C(C)CCC=C(C)C)OCC=C(C)CCC=C(C)C
InChIInChI=1S/C42H76O3Si/c1-36(2)22-19-25-39(7)28-32-43-42(44-33-29-40(8)26-20-23-37(3)4,45-34-30-41(9)27-21-24-38(5)6)31-17-15-13-11-10-12-14-16-18-35-46/h22-24,28-30H,10-21,25-27,31-35H2,1-9,46H3
InChIKeySLRPBXFVFBSSTG-UHFFFAOYSA-N
MW657.15 g/mol
LogP12.45
Rot. Bonds29

About 12,12,12-tris(3,7-dimethylocta-2,6-dienoxy)dodecylsilane

12,12,12-tris(3,7-dimethylocta-2,6-dienoxy)dodecylsilane (PubChem CID 173099871) has the molecular formula C42H76O3Si and a molecular weight of 657.15 g/mol. Its IUPAC name is 12,12,12-tris(3,7-dimethylocta-2,6-dienoxy)dodecylsilane.

Molecular Properties

Compound Name12,12,12-tris(3,7-dimethylocta-2,6-dienoxy)dodecylsilane
PubChem CID173099871
Molecular FormulaC42H76O3Si
Molecular Weight657.15 g/mol
Exact Mass656.56
IUPAC Name12,12,12-tris(3,7-dimethylocta-2,6-dienoxy)dodecylsilane
SMILESCC(C)=CCCC(C)=CCOC(CCCCCCCCCCC[SiH3])(OCC=C(C)CCC=C(C)C)OCC=C(C)CCC=C(C)C
InChIInChI=1S/C42H76O3Si/c1-36(2)22-19-25-39(7)28-32-43-42(44-33-29-40(8)26-20-23-37(3)4,45-34-30-41(9)27-21-24-38(5)6)31-17-15-13-11-10-12-14-16-18-35-46/h22-24,28-30H,10-21,25-27,31-35H2,1-9,46H3
InChIKeySLRPBXFVFBSSTG-UHFFFAOYSA-N
XLogP12.45
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds29
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.15
LogP ≤ 512.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 12,12,12-tris(3,7-dimethylocta-2,6-dienoxy)dodecylsilane?
The IUPAC name of 12,12,12-tris(3,7-dimethylocta-2,6-dienoxy)dodecylsilane (CID 173099871) is 12,12,12-tris(3,7-dimethylocta-2,6-dienoxy)dodecylsilane.
What is the SMILES notation for 12,12,12-tris(3,7-dimethylocta-2,6-dienoxy)dodecylsilane?
The canonical SMILES for 12,12,12-tris(3,7-dimethylocta-2,6-dienoxy)dodecylsilane is CC(C)=CCCC(C)=CCOC(CCCCCCCCCCC[SiH3])(OCC=C(C)CCC=C(C)C)OCC=C(C)CCC=C(C)C.
What is the InChIKey of 12,12,12-tris(3,7-dimethylocta-2,6-dienoxy)dodecylsilane?
The InChIKey is SLRPBXFVFBSSTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H76O3Si/c1-36(2)22-19-25-39(7)28-32-43-42(44-33-29-40(8)26-20-23-37(3)4,45-34-30-41(9)27-21-24-38(5)6)31-17-15-13-11-10-12-14-16-18-35-46/h22-24,28-30H,10-21,25-27,31-35H2,1-9,46H3.
What are the key properties of 12,12,12-tris(3,7-dimethylocta-2,6-dienoxy)dodecylsilane?
12,12,12-tris(3,7-dimethylocta-2,6-dienoxy)dodecylsilane has a molecular weight of 657.15 g/mol, XLogP of 12.45, 29 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 12,12,12-tris(3,7-dimethylocta-2,6-dienoxy)dodecylsilane is sourced from PubChem (CID 173099871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).