4-[2,3-bis(trimethylsilyloxy)propoxycarbonyl]-6-methoxycarbonyl-2,6-dimethyloctanoic acid

C22H44O8Si2 — CID 54113791

IUPAC4-[2,3-bis(trimethylsilyloxy)propoxycarbonyl]-6-methoxycarbonyl-2,6-dimethyloctanoic acid
SMILESCCC(C)(CC(CC(C)C(=O)O)C(=O)OCC(CO[Si](C)(C)C)O[Si](C)(C)C)C(=O)OC
InChIInChI=1S/C22H44O8Si2/c1-11-22(3,21(26)27-4)13-17(12-16(2)19(23)24)20(25)28-14-18(30-32(8,9)10)15-29-31(5,6)7/h16-18H,11-15H2,1-10H3,(H,23,24)
InChIKeyNIXQQFYIUQFPPL-UHFFFAOYSA-N
MW492.76 g/mol
LogP4.31
Rot. Bonds15

About 4-[2,3-bis(trimethylsilyloxy)propoxycarbonyl]-6-methoxycarbonyl-2,6-dimethyloctanoic acid

4-[2,3-bis(trimethylsilyloxy)propoxycarbonyl]-6-methoxycarbonyl-2,6-dimethyloctanoic acid (PubChem CID 54113791) has the molecular formula C22H44O8Si2 and a molecular weight of 492.76 g/mol. Its IUPAC name is 4-[2,3-bis(trimethylsilyloxy)propoxycarbonyl]-6-methoxycarbonyl-2,6-dimethyloctanoic acid.

Molecular Properties

Compound Name4-[2,3-bis(trimethylsilyloxy)propoxycarbonyl]-6-methoxycarbonyl-2,6-dimethyloctanoic acid
PubChem CID54113791
Molecular FormulaC22H44O8Si2
Molecular Weight492.76 g/mol
Exact Mass492.26
IUPAC Name4-[2,3-bis(trimethylsilyloxy)propoxycarbonyl]-6-methoxycarbonyl-2,6-dimethyloctanoic acid
SMILESCCC(C)(CC(CC(C)C(=O)O)C(=O)OCC(CO[Si](C)(C)C)O[Si](C)(C)C)C(=O)OC
InChIInChI=1S/C22H44O8Si2/c1-11-22(3,21(26)27-4)13-17(12-16(2)19(23)24)20(25)28-14-18(30-32(8,9)10)15-29-31(5,6)7/h16-18H,11-15H2,1-10H3,(H,23,24)
InChIKeyNIXQQFYIUQFPPL-UHFFFAOYSA-N
XLogP4.31
TPSA108.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.76
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2,3-bis(trimethylsilyloxy)propoxycarbonyl]-6-methoxycarbonyl-2,6-dimethyloctanoic acid?
The IUPAC name of 4-[2,3-bis(trimethylsilyloxy)propoxycarbonyl]-6-methoxycarbonyl-2,6-dimethyloctanoic acid (CID 54113791) is 4-[2,3-bis(trimethylsilyloxy)propoxycarbonyl]-6-methoxycarbonyl-2,6-dimethyloctanoic acid.
What is the SMILES notation for 4-[2,3-bis(trimethylsilyloxy)propoxycarbonyl]-6-methoxycarbonyl-2,6-dimethyloctanoic acid?
The canonical SMILES for 4-[2,3-bis(trimethylsilyloxy)propoxycarbonyl]-6-methoxycarbonyl-2,6-dimethyloctanoic acid is CCC(C)(CC(CC(C)C(=O)O)C(=O)OCC(CO[Si](C)(C)C)O[Si](C)(C)C)C(=O)OC.
What is the InChIKey of 4-[2,3-bis(trimethylsilyloxy)propoxycarbonyl]-6-methoxycarbonyl-2,6-dimethyloctanoic acid?
The InChIKey is NIXQQFYIUQFPPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H44O8Si2/c1-11-22(3,21(26)27-4)13-17(12-16(2)19(23)24)20(25)28-14-18(30-32(8,9)10)15-29-31(5,6)7/h16-18H,11-15H2,1-10H3,(H,23,24).
What are the key properties of 4-[2,3-bis(trimethylsilyloxy)propoxycarbonyl]-6-methoxycarbonyl-2,6-dimethyloctanoic acid?
4-[2,3-bis(trimethylsilyloxy)propoxycarbonyl]-6-methoxycarbonyl-2,6-dimethyloctanoic acid has a molecular weight of 492.76 g/mol, XLogP of 4.31, 15 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,3-bis(trimethylsilyloxy)propoxycarbonyl]-6-methoxycarbonyl-2,6-dimethyloctanoic acid is sourced from PubChem (CID 54113791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).