1-[2,4,6-tri(dodecanoyl)-4,6,8-trimethyl-8-propyl-1,3,5,7,2,4,6,8-tetraoxatetrasilocan-2-yl]tridecan-2-one

C55H110O8Si4 — CID 54400308

IUPAC1-[2,4,6-tri(dodecanoyl)-4,6,8-trimethyl-8-propyl-1,3,5,7,2,4,6,8-tetraoxatetrasilocan-2-yl]tridecan-2-one
SMILESCCCCCCCCCCCC(=O)C[Si]1(C(=O)CCCCCCCCCCC)O[Si](C)(CCC)O[Si](C)(C(=O)CCCCCCCCCCC)O[Si](C)(C(=O)CCCCCCCCCCC)O1
InChIInChI=1S/C55H110O8Si4/c1-9-14-18-22-26-30-34-38-42-46-52(56)51-67(55(59)49-45-41-37-33-29-25-21-17-12-4)61-64(6,50-13-5)60-65(7,53(57)47-43-39-35-31-27-23-19-15-10-2)62-66(8,63-67)54(58)48-44-40-36-32-28-24-20-16-11-3/h9-51H2,1-8H3
InChIKeyVMYQIISGMPYFMC-UHFFFAOYSA-N
MW1011.82 g/mol
LogP17.71
Rot. Bonds47

About 1-[2,4,6-tri(dodecanoyl)-4,6,8-trimethyl-8-propyl-1,3,5,7,2,4,6,8-tetraoxatetrasilocan-2-yl]tridecan-2-one

1-[2,4,6-tri(dodecanoyl)-4,6,8-trimethyl-8-propyl-1,3,5,7,2,4,6,8-tetraoxatetrasilocan-2-yl]tridecan-2-one (PubChem CID 54400308) has the molecular formula C55H110O8Si4 and a molecular weight of 1011.82 g/mol. Its IUPAC name is 1-[2,4,6-tri(dodecanoyl)-4,6,8-trimethyl-8-propyl-1,3,5,7,2,4,6,8-tetraoxatetrasilocan-2-yl]tridecan-2-one.

Molecular Properties

Compound Name1-[2,4,6-tri(dodecanoyl)-4,6,8-trimethyl-8-propyl-1,3,5,7,2,4,6,8-tetraoxatetrasilocan-2-yl]tridecan-2-one
PubChem CID54400308
Molecular FormulaC55H110O8Si4
Molecular Weight1011.82 g/mol
Exact Mass1010.73
IUPAC Name1-[2,4,6-tri(dodecanoyl)-4,6,8-trimethyl-8-propyl-1,3,5,7,2,4,6,8-tetraoxatetrasilocan-2-yl]tridecan-2-one
SMILESCCCCCCCCCCCC(=O)C[Si]1(C(=O)CCCCCCCCCCC)O[Si](C)(CCC)O[Si](C)(C(=O)CCCCCCCCCCC)O[Si](C)(C(=O)CCCCCCCCCCC)O1
InChIInChI=1S/C55H110O8Si4/c1-9-14-18-22-26-30-34-38-42-46-52(56)51-67(55(59)49-45-41-37-33-29-25-21-17-12-4)61-64(6,50-13-5)60-65(7,53(57)47-43-39-35-31-27-23-19-15-10-2)62-66(8,63-67)54(58)48-44-40-36-32-28-24-20-16-11-3/h9-51H2,1-8H3
InChIKeyVMYQIISGMPYFMC-UHFFFAOYSA-N
XLogP17.71
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds47
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001011.82
LogP ≤ 517.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2,4,6-tri(dodecanoyl)-4,6,8-trimethyl-8-propyl-1,3,5,7,2,4,6,8-tetraoxatetrasilocan-2-yl]tridecan-2-one?
The IUPAC name of 1-[2,4,6-tri(dodecanoyl)-4,6,8-trimethyl-8-propyl-1,3,5,7,2,4,6,8-tetraoxatetrasilocan-2-yl]tridecan-2-one (CID 54400308) is 1-[2,4,6-tri(dodecanoyl)-4,6,8-trimethyl-8-propyl-1,3,5,7,2,4,6,8-tetraoxatetrasilocan-2-yl]tridecan-2-one.
What is the SMILES notation for 1-[2,4,6-tri(dodecanoyl)-4,6,8-trimethyl-8-propyl-1,3,5,7,2,4,6,8-tetraoxatetrasilocan-2-yl]tridecan-2-one?
The canonical SMILES for 1-[2,4,6-tri(dodecanoyl)-4,6,8-trimethyl-8-propyl-1,3,5,7,2,4,6,8-tetraoxatetrasilocan-2-yl]tridecan-2-one is CCCCCCCCCCCC(=O)C[Si]1(C(=O)CCCCCCCCCCC)O[Si](C)(CCC)O[Si](C)(C(=O)CCCCCCCCCCC)O[Si](C)(C(=O)CCCCCCCCCCC)O1.
What is the InChIKey of 1-[2,4,6-tri(dodecanoyl)-4,6,8-trimethyl-8-propyl-1,3,5,7,2,4,6,8-tetraoxatetrasilocan-2-yl]tridecan-2-one?
The InChIKey is VMYQIISGMPYFMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H110O8Si4/c1-9-14-18-22-26-30-34-38-42-46-52(56)51-67(55(59)49-45-41-37-33-29-25-21-17-12-4)61-64(6,50-13-5)60-65(7,53(57)47-43-39-35-31-27-23-19-15-10-2)62-66(8,63-67)54(58)48-44-40-36-32-28-24-20-16-11-3/h9-51H2,1-8H3.
What are the key properties of 1-[2,4,6-tri(dodecanoyl)-4,6,8-trimethyl-8-propyl-1,3,5,7,2,4,6,8-tetraoxatetrasilocan-2-yl]tridecan-2-one?
1-[2,4,6-tri(dodecanoyl)-4,6,8-trimethyl-8-propyl-1,3,5,7,2,4,6,8-tetraoxatetrasilocan-2-yl]tridecan-2-one has a molecular weight of 1011.82 g/mol, XLogP of 17.71, 47 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,4,6-tri(dodecanoyl)-4,6,8-trimethyl-8-propyl-1,3,5,7,2,4,6,8-tetraoxatetrasilocan-2-yl]tridecan-2-one is sourced from PubChem (CID 54400308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).