CID 20589047

C41H76O11Si3 — CID 20589047

IUPAC—
SMILESCCC(C)C(=O)OCC(C)(C)COC(=O)C(CC)CC(C)(CC(C)(CC(C)C(=O)OCCO[Si]1(C)CC(C)C[Si](C)C[Si](C)C1)C(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C41H76O11Si3/c1-16-30(4)33(42)49-25-39(9,10)26-50-35(44)32(17-2)21-40(11,36(45)46)24-41(12,37(47)52-38(6,7)8)20-31(5)34(43)48-18-19-51-55(15)23-29(3)22-53(13)27-54(14)28-55/h29-32H,16-28H2,1-15H3,(H,45,46)
InChIKeyVREQXWMTKUQZCJ-UHFFFAOYSA-N
MW829.31 g/mol
LogP8.53
Rot. Bonds21

About CID 20589047

CID 20589047 (PubChem CID 20589047) has the molecular formula C41H76O11Si3 and a molecular weight of 829.31 g/mol.

Molecular Properties

Compound NameCID 20589047
PubChem CID20589047
Molecular FormulaC41H76O11Si3
Molecular Weight829.31 g/mol
Exact Mass828.47
IUPAC Name—
SMILESCCC(C)C(=O)OCC(C)(C)COC(=O)C(CC)CC(C)(CC(C)(CC(C)C(=O)OCCO[Si]1(C)CC(C)C[Si](C)C[Si](C)C1)C(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C41H76O11Si3/c1-16-30(4)33(42)49-25-39(9,10)26-50-35(44)32(17-2)21-40(11,36(45)46)24-41(12,37(47)52-38(6,7)8)20-31(5)34(43)48-18-19-51-55(15)23-29(3)22-53(13)27-54(14)28-55/h29-32H,16-28H2,1-15H3,(H,45,46)
InChIKeyVREQXWMTKUQZCJ-UHFFFAOYSA-N
XLogP8.53
TPSA151.73 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds21
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500829.31
LogP ≤ 58.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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 CID 20589047?
The IUPAC name of CID 20589047 (CID 20589047) is not available.
What is the SMILES notation for CID 20589047?
The canonical SMILES for CID 20589047 is CCC(C)C(=O)OCC(C)(C)COC(=O)C(CC)CC(C)(CC(C)(CC(C)C(=O)OCCO[Si]1(C)CC(C)C[Si](C)C[Si](C)C1)C(=O)OC(C)(C)C)C(=O)O.
What is the InChIKey of CID 20589047?
The InChIKey is VREQXWMTKUQZCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H76O11Si3/c1-16-30(4)33(42)49-25-39(9,10)26-50-35(44)32(17-2)21-40(11,36(45)46)24-41(12,37(47)52-38(6,7)8)20-31(5)34(43)48-18-19-51-55(15)23-29(3)22-53(13)27-54(14)28-55/h29-32H,16-28H2,1-15H3,(H,45,46).
What are the key properties of CID 20589047?
CID 20589047 has a molecular weight of 829.31 g/mol, XLogP of 8.53, 21 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 20589047 is sourced from PubChem (CID 20589047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).