bis[[4,4-dimethylpentyl(dimethyl)silyl]oxy]-dimethylsilane;[3-(3-hydroxy-4,5,5-trimethylhexanoyl)oxy-2-[(3-hydroxy-4,5,5-trimethylhexanoyl)oxymethyl]-2-methylpropyl] 3-hydroxy-4,5,5-trimethylhexanoate

C52H108O11Si3 — CID 167557761

IUPACbis[[4,4-dimethylpentyl(dimethyl)silyl]oxy]-dimethylsilane;[3-(3-hydroxy-4,5,5-trimethylhexanoyl)oxy-2-[(3-hydroxy-4,5,5-trimethylhexanoyl)oxymethyl]-2-methylpropyl] 3-hydroxy-4,5,5-trimethylhexanoate
SMILESCC(C(O)CC(=O)OCC(C)(COC(=O)CC(O)C(C)C(C)(C)C)COC(=O)CC(O)C(C)C(C)(C)C)C(C)(C)C.CC(C)(C)CCC[Si](C)(C)O[Si](C)(C)O[Si](C)(C)CCCC(C)(C)C
InChIInChI=1S/C32H60O9.C20H48O2Si3/c1-20(29(4,5)6)23(33)14-26(36)39-17-32(13,18-40-27(37)15-24(34)21(2)30(7,8)9)19-41-28(38)16-25(35)22(3)31(10,11)12;1-19(2,3)15-13-17-23(7,8)21-25(11,12)22-24(9,10)18-14-16-20(4,5)6/h20-25,33-35H,14-19H2,1-13H3;13-18H2,1-12H3
InChIKeyDFUZJJPAYZIZKM-UHFFFAOYSA-N
MW993.68 g/mol
LogP12.71
Rot. Bonds25

About bis[[4,4-dimethylpentyl(dimethyl)silyl]oxy]-dimethylsilane;[3-(3-hydroxy-4,5,5-trimethylhexanoyl)oxy-2-[(3-hydroxy-4,5,5-trimethylhexanoyl)oxymethyl]-2-methylpropyl] 3-hydroxy-4,5,5-trimethylhexanoate

bis[[4,4-dimethylpentyl(dimethyl)silyl]oxy]-dimethylsilane;[3-(3-hydroxy-4,5,5-trimethylhexanoyl)oxy-2-[(3-hydroxy-4,5,5-trimethylhexanoyl)oxymethyl]-2-methylpropyl] 3-hydroxy-4,5,5-trimethylhexanoate (PubChem CID 167557761) has the molecular formula C52H108O11Si3 and a molecular weight of 993.68 g/mol. Its IUPAC name is bis[[4,4-dimethylpentyl(dimethyl)silyl]oxy]-dimethylsilane;[3-(3-hydroxy-4,5,5-trimethylhexanoyl)oxy-2-[(3-hydroxy-4,5,5-trimethylhexanoyl)oxymethyl]-2-methylpropyl] 3-hydroxy-4,5,5-trimethylhexanoate.

Molecular Properties

Compound Namebis[[4,4-dimethylpentyl(dimethyl)silyl]oxy]-dimethylsilane;[3-(3-hydroxy-4,5,5-trimethylhexanoyl)oxy-2-[(3-hydroxy-4,5,5-trimethylhexanoyl)oxymethyl]-2-methylpropyl] 3-hydroxy-4,5,5-trimethylhexanoate
PubChem CID167557761
Molecular FormulaC52H108O11Si3
Molecular Weight993.68 g/mol
Exact Mass992.72
IUPAC Namebis[[4,4-dimethylpentyl(dimethyl)silyl]oxy]-dimethylsilane;[3-(3-hydroxy-4,5,5-trimethylhexanoyl)oxy-2-[(3-hydroxy-4,5,5-trimethylhexanoyl)oxymethyl]-2-methylpropyl] 3-hydroxy-4,5,5-trimethylhexanoate
SMILESCC(C(O)CC(=O)OCC(C)(COC(=O)CC(O)C(C)C(C)(C)C)COC(=O)CC(O)C(C)C(C)(C)C)C(C)(C)C.CC(C)(C)CCC[Si](C)(C)O[Si](C)(C)O[Si](C)(C)CCCC(C)(C)C
InChIInChI=1S/C32H60O9.C20H48O2Si3/c1-20(29(4,5)6)23(33)14-26(36)39-17-32(13,18-40-27(37)15-24(34)21(2)30(7,8)9)19-41-28(38)16-25(35)22(3)31(10,11)12;1-19(2,3)15-13-17-23(7,8)21-25(11,12)22-24(9,10)18-14-16-20(4,5)6/h20-25,33-35H,14-19H2,1-13H3;13-18H2,1-12H3
InChIKeyDFUZJJPAYZIZKM-UHFFFAOYSA-N
XLogP12.71
TPSA158.05 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds25
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500993.68
LogP ≤ 512.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis[[4,4-dimethylpentyl(dimethyl)silyl]oxy]-dimethylsilane;[3-(3-hydroxy-4,5,5-trimethylhexanoyl)oxy-2-[(3-hydroxy-4,5,5-trimethylhexanoyl)oxymethyl]-2-methylpropyl] 3-hydroxy-4,5,5-trimethylhexanoate?
The IUPAC name of bis[[4,4-dimethylpentyl(dimethyl)silyl]oxy]-dimethylsilane;[3-(3-hydroxy-4,5,5-trimethylhexanoyl)oxy-2-[(3-hydroxy-4,5,5-trimethylhexanoyl)oxymethyl]-2-methylpropyl] 3-hydroxy-4,5,5-trimethylhexanoate (CID 167557761) is bis[[4,4-dimethylpentyl(dimethyl)silyl]oxy]-dimethylsilane;[3-(3-hydroxy-4,5,5-trimethylhexanoyl)oxy-2-[(3-hydroxy-4,5,5-trimethylhexanoyl)oxymethyl]-2-methylpropyl] 3-hydroxy-4,5,5-trimethylhexanoate.
What is the SMILES notation for bis[[4,4-dimethylpentyl(dimethyl)silyl]oxy]-dimethylsilane;[3-(3-hydroxy-4,5,5-trimethylhexanoyl)oxy-2-[(3-hydroxy-4,5,5-trimethylhexanoyl)oxymethyl]-2-methylpropyl] 3-hydroxy-4,5,5-trimethylhexanoate?
The canonical SMILES for bis[[4,4-dimethylpentyl(dimethyl)silyl]oxy]-dimethylsilane;[3-(3-hydroxy-4,5,5-trimethylhexanoyl)oxy-2-[(3-hydroxy-4,5,5-trimethylhexanoyl)oxymethyl]-2-methylpropyl] 3-hydroxy-4,5,5-trimethylhexanoate is CC(C(O)CC(=O)OCC(C)(COC(=O)CC(O)C(C)C(C)(C)C)COC(=O)CC(O)C(C)C(C)(C)C)C(C)(C)C.CC(C)(C)CCC[Si](C)(C)O[Si](C)(C)O[Si](C)(C)CCCC(C)(C)C.
What is the InChIKey of bis[[4,4-dimethylpentyl(dimethyl)silyl]oxy]-dimethylsilane;[3-(3-hydroxy-4,5,5-trimethylhexanoyl)oxy-2-[(3-hydroxy-4,5,5-trimethylhexanoyl)oxymethyl]-2-methylpropyl] 3-hydroxy-4,5,5-trimethylhexanoate?
The InChIKey is DFUZJJPAYZIZKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H60O9.C20H48O2Si3/c1-20(29(4,5)6)23(33)14-26(36)39-17-32(13,18-40-27(37)15-24(34)21(2)30(7,8)9)19-41-28(38)16-25(35)22(3)31(10,11)12;1-19(2,3)15-13-17-23(7,8)21-25(11,12)22-24(9,10)18-14-16-20(4,5)6/h20-25,33-35H,14-19H2,1-13H3;13-18H2,1-12H3.
What are the key properties of bis[[4,4-dimethylpentyl(dimethyl)silyl]oxy]-dimethylsilane;[3-(3-hydroxy-4,5,5-trimethylhexanoyl)oxy-2-[(3-hydroxy-4,5,5-trimethylhexanoyl)oxymethyl]-2-methylpropyl] 3-hydroxy-4,5,5-trimethylhexanoate?
bis[[4,4-dimethylpentyl(dimethyl)silyl]oxy]-dimethylsilane;[3-(3-hydroxy-4,5,5-trimethylhexanoyl)oxy-2-[(3-hydroxy-4,5,5-trimethylhexanoyl)oxymethyl]-2-methylpropyl] 3-hydroxy-4,5,5-trimethylhexanoate has a molecular weight of 993.68 g/mol, XLogP of 12.71, 25 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for bis[[4,4-dimethylpentyl(dimethyl)silyl]oxy]-dimethylsilane;[3-(3-hydroxy-4,5,5-trimethylhexanoyl)oxy-2-[(3-hydroxy-4,5,5-trimethylhexanoyl)oxymethyl]-2-methylpropyl] 3-hydroxy-4,5,5-trimethylhexanoate is sourced from PubChem (CID 167557761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).