CID 20589046

C40H75O11Si4 — CID 20589046

IUPAC—
SMILESCCC(C)C(=O)OCC(C)(C)COC(=O)C(CC)CC(C)(CC(C)(CC(C)C(=O)OCCO[Si]1(C)C[Si](C)C[Si](C)C[Si](C)C1)C(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C40H75O11Si4/c1-16-29(3)32(41)48-23-38(8,9)24-49-34(43)31(17-2)21-39(10,35(44)45)22-40(11,36(46)51-37(5,6)7)20-30(4)33(42)47-18-19-50-55(15)27-53(13)25-52(12)26-54(14)28-55/h29-31H,16-28H2,1-15H3,(H,44,45)
InChIKeyQGNUDUPECWCQKU-UHFFFAOYSA-N
MW844.37 g/mol
LogP8.10
Rot. Bonds21

About CID 20589046

CID 20589046 (PubChem CID 20589046) has the molecular formula C40H75O11Si4 and a molecular weight of 844.37 g/mol.

Molecular Properties

Compound NameCID 20589046
PubChem CID20589046
Molecular FormulaC40H75O11Si4
Molecular Weight844.37 g/mol
Exact Mass843.44
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)C[Si](C)C[Si](C)C[Si](C)C1)C(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C40H75O11Si4/c1-16-29(3)32(41)48-23-38(8,9)24-49-34(43)31(17-2)21-39(10,35(44)45)22-40(11,36(46)51-37(5,6)7)20-30(4)33(42)47-18-19-50-55(15)27-53(13)25-52(12)26-54(14)28-55/h29-31H,16-28H2,1-15H3,(H,44,45)
InChIKeyQGNUDUPECWCQKU-UHFFFAOYSA-N
XLogP8.10
TPSA151.73 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds21
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500844.37
LogP ≤ 58.10
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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Related Compounds

2-Ethyl-4-methoxycarbonyl-2,4,6,6-tetramethyl-7-[2-methyl-4-tris(trimethylsilyloxy)silylbutan-2-yl]oxy-7-oxoheptanoic acid
CID 18684366
4-Methoxycarbonyl-2,4,6,6-tetramethyl-2-[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]butyl]-7-[2-methyl-4-tris(trimethylsilyl)silylbutan-2-yl]oxy-7-oxoheptanoic acid
CID 18684368
4-Methoxycarbonyl-2,4,6-trimethyl-2-[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]butyl]-7-[2-methyl-4-tris(trimethylsilyl)silylbutan-2-yl]oxy-7-oxoheptanoic acid
CID 18684370
CID 20589047
CID 20589047
1-O-[3-[[dimethyl(trimethylsilyloxy)silyl]oxy-dimethylsilyl]propyl] 4-O-(2-methoxyethyl) 6-O,8-O-dimethyl 1,1,8-trimethyldecane-1,4,6,8-tetracarboxylate
CID 53793795
4-[2,3-Bis(trimethylsilyloxy)propoxycarbonyl]-6-methoxycarbonyl-2,6-dimethyloctanoic acid
CID 54113791
3-O-[3-[[dimethyl(trimethylsilyloxy)silyl]oxy-dimethylsilyl]propyl] 1-O-(2-hydroxybutyl) 5-O-methyl 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate
CID 54165049
4-(2-Ethoxyethoxycarbonyl)-2,2,4-trimethylhexanoic acid;4-(2-methoxyethoxycarbonyl)-2,2,4,6-tetramethyl-6-[(2-methylpropan-2-yl)oxycarbonyl]octanoic acid;2-methoxyethyl 2,2-dimethylbutanoate
CID 157331532
1-O-butyl 3-O-[3-[[butyl(dimethyl)silyl]oxy-dimethylsilyl]propyl] 5-O-[2-(5-methoxy-2,2,4,4-tetramethyl-5-oxopentanoyl)oxyethyl] 1,3,5-trimethylheptane-1,3,5-tricarboxylate
CID 178426200
2-[2-[2,2-Dimethyl-3-(2-methylbutanoyloxy)propoxy]carbonylbutyl]-2,4,6-trimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-7-oxo-7-[2-[(1,3,5,7-tetramethyl-1,3,5-trisilocan-1-yl)oxy]ethoxy]heptanoic acid
CID 123653729
2-[2-[2,2-Dimethyl-3-(2-methylbutanoyloxy)propoxy]carbonylbutyl]-2,4,6-trimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-7-oxo-7-[2-[(1,3,5,7-tetramethyl-1,3,5,7-tetrasilocan-1-yl)oxy]ethoxy]heptanoic acid
CID 123754954
4-[Methoxy(dimethyl)silyl]oxycarbonyl-2-[3-(2-methoxyethoxy)-2,2-dimethyl-3-oxopropyl]-2,4-dimethylhexanoic acid
CID 155765026

Frequently Asked Questions

What is the IUPAC name of CID 20589046?
The IUPAC name of CID 20589046 (CID 20589046) is not available.
What is the SMILES notation for CID 20589046?
The canonical SMILES for CID 20589046 is CCC(C)C(=O)OCC(C)(C)COC(=O)C(CC)CC(C)(CC(C)(CC(C)C(=O)OCCO[Si]1(C)C[Si](C)C[Si](C)C[Si](C)C1)C(=O)OC(C)(C)C)C(=O)O.
What is the InChIKey of CID 20589046?
The InChIKey is QGNUDUPECWCQKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H75O11Si4/c1-16-29(3)32(41)48-23-38(8,9)24-49-34(43)31(17-2)21-39(10,35(44)45)22-40(11,36(46)51-37(5,6)7)20-30(4)33(42)47-18-19-50-55(15)27-53(13)25-52(12)26-54(14)28-55/h29-31H,16-28H2,1-15H3,(H,44,45).
What are the key properties of CID 20589046?
CID 20589046 has a molecular weight of 844.37 g/mol, XLogP of 8.10, 21 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 20589046 is sourced from PubChem (CID 20589046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).