CID 20589051

C53H90O14Si3 — CID 20589051

IUPAC—
SMILESCCC(C)C(=O)OC(C)(C)CCC(C)(C)OC(=O)C(CC)CC(C)(CC(C)(C(=O)OC(C)(C)C)C1C(=O)OC(=O)C1C1C2CC(C(=O)OCCO[Si]3(C)CC(C)C[Si](C)C[Si](C)C3)C(C2)C1C)C(=O)O
InChIInChI=1S/C53H90O14Si3/c1-18-33(4)42(54)65-50(9,10)20-21-51(11,12)66-43(55)35(19-2)26-52(13,47(59)60)29-53(14,48(61)67-49(6,7)8)41-40(45(57)64-46(41)58)39-34(5)37-24-36(39)25-38(37)44(56)62-22-23-63-70(17)28-32(3)27-68(15)30-69(16)31-70/h32-41H,18-31H2,1-17H3,(H,59,60)
InChIKeyFQNCWMPCYNINGE-UHFFFAOYSA-N
MW1035.55 g/mol
LogP10.04
Rot. Bonds22

About CID 20589051

CID 20589051 (PubChem CID 20589051) has the molecular formula C53H90O14Si3 and a molecular weight of 1035.55 g/mol.

Molecular Properties

Compound NameCID 20589051
PubChem CID20589051
Molecular FormulaC53H90O14Si3
Molecular Weight1035.55 g/mol
Exact Mass1034.56
IUPAC Name—
SMILESCCC(C)C(=O)OC(C)(C)CCC(C)(C)OC(=O)C(CC)CC(C)(CC(C)(C(=O)OC(C)(C)C)C1C(=O)OC(=O)C1C1C2CC(C(=O)OCCO[Si]3(C)CC(C)C[Si](C)C[Si](C)C3)C(C2)C1C)C(=O)O
InChIInChI=1S/C53H90O14Si3/c1-18-33(4)42(54)65-50(9,10)20-21-51(11,12)66-43(55)35(19-2)26-52(13,47(59)60)29-53(14,48(61)67-49(6,7)8)41-40(45(57)64-46(41)58)39-34(5)37-24-36(39)25-38(37)44(56)62-22-23-63-70(17)28-32(3)27-68(15)30-69(16)31-70/h32-41H,18-31H2,1-17H3,(H,59,60)
InChIKeyFQNCWMPCYNINGE-UHFFFAOYSA-N
XLogP10.04
TPSA195.10 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds22
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001035.55
LogP ≤ 510.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 20589051?
The IUPAC name of CID 20589051 (CID 20589051) is not available.
What is the SMILES notation for CID 20589051?
The canonical SMILES for CID 20589051 is CCC(C)C(=O)OC(C)(C)CCC(C)(C)OC(=O)C(CC)CC(C)(CC(C)(C(=O)OC(C)(C)C)C1C(=O)OC(=O)C1C1C2CC(C(=O)OCCO[Si]3(C)CC(C)C[Si](C)C[Si](C)C3)C(C2)C1C)C(=O)O.
What is the InChIKey of CID 20589051?
The InChIKey is FQNCWMPCYNINGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H90O14Si3/c1-18-33(4)42(54)65-50(9,10)20-21-51(11,12)66-43(55)35(19-2)26-52(13,47(59)60)29-53(14,48(61)67-49(6,7)8)41-40(45(57)64-46(41)58)39-34(5)37-24-36(39)25-38(37)44(56)62-22-23-63-70(17)28-32(3)27-68(15)30-69(16)31-70/h32-41H,18-31H2,1-17H3,(H,59,60).
What are the key properties of CID 20589051?
CID 20589051 has a molecular weight of 1035.55 g/mol, XLogP of 10.04, 22 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for CID 20589051 is sourced from PubChem (CID 20589051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).