1-O-(2-hydroxyethyl) 5-O-[3-[hydroxymethyl(dimethoxy)silyl]propyl] 2-ethyl-2,4,4-trimethylpentanedioate

C18H36O8Si — CID 58338810

IUPAC1-O-(2-hydroxyethyl) 5-O-[3-[hydroxymethyl(dimethoxy)silyl]propyl] 2-ethyl-2,4,4-trimethylpentanedioate
SMILESCCC(C)(CC(C)(C)C(=O)OCCC[Si](CO)(OC)OC)C(=O)OCCO
InChIInChI=1S/C18H36O8Si/c1-7-18(4,16(22)26-11-9-19)13-17(2,3)15(21)25-10-8-12-27(14-20,23-5)24-6/h19-20H,7-14H2,1-6H3
InChIKeyOMQZXZAINWCQJD-UHFFFAOYSA-N
MW408.56 g/mol
LogP1.55
Rot. Bonds14

About 1-O-(2-hydroxyethyl) 5-O-[3-[hydroxymethyl(dimethoxy)silyl]propyl] 2-ethyl-2,4,4-trimethylpentanedioate

1-O-(2-hydroxyethyl) 5-O-[3-[hydroxymethyl(dimethoxy)silyl]propyl] 2-ethyl-2,4,4-trimethylpentanedioate (PubChem CID 58338810) has the molecular formula C18H36O8Si and a molecular weight of 408.56 g/mol. Its IUPAC name is 1-O-(2-hydroxyethyl) 5-O-[3-[hydroxymethyl(dimethoxy)silyl]propyl] 2-ethyl-2,4,4-trimethylpentanedioate.

Molecular Properties

Compound Name1-O-(2-hydroxyethyl) 5-O-[3-[hydroxymethyl(dimethoxy)silyl]propyl] 2-ethyl-2,4,4-trimethylpentanedioate
PubChem CID58338810
Molecular FormulaC18H36O8Si
Molecular Weight408.56 g/mol
Exact Mass408.22
IUPAC Name1-O-(2-hydroxyethyl) 5-O-[3-[hydroxymethyl(dimethoxy)silyl]propyl] 2-ethyl-2,4,4-trimethylpentanedioate
SMILESCCC(C)(CC(C)(C)C(=O)OCCC[Si](CO)(OC)OC)C(=O)OCCO
InChIInChI=1S/C18H36O8Si/c1-7-18(4,16(22)26-11-9-19)13-17(2,3)15(21)25-10-8-12-27(14-20,23-5)24-6/h19-20H,7-14H2,1-6H3
InChIKeyOMQZXZAINWCQJD-UHFFFAOYSA-N
XLogP1.55
TPSA111.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.56
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'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 1-O-(2-hydroxyethyl) 5-O-[3-[hydroxymethyl(dimethoxy)silyl]propyl] 2-ethyl-2,4,4-trimethylpentanedioate?
The IUPAC name of 1-O-(2-hydroxyethyl) 5-O-[3-[hydroxymethyl(dimethoxy)silyl]propyl] 2-ethyl-2,4,4-trimethylpentanedioate (CID 58338810) is 1-O-(2-hydroxyethyl) 5-O-[3-[hydroxymethyl(dimethoxy)silyl]propyl] 2-ethyl-2,4,4-trimethylpentanedioate.
What is the SMILES notation for 1-O-(2-hydroxyethyl) 5-O-[3-[hydroxymethyl(dimethoxy)silyl]propyl] 2-ethyl-2,4,4-trimethylpentanedioate?
The canonical SMILES for 1-O-(2-hydroxyethyl) 5-O-[3-[hydroxymethyl(dimethoxy)silyl]propyl] 2-ethyl-2,4,4-trimethylpentanedioate is CCC(C)(CC(C)(C)C(=O)OCCC[Si](CO)(OC)OC)C(=O)OCCO.
What is the InChIKey of 1-O-(2-hydroxyethyl) 5-O-[3-[hydroxymethyl(dimethoxy)silyl]propyl] 2-ethyl-2,4,4-trimethylpentanedioate?
The InChIKey is OMQZXZAINWCQJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36O8Si/c1-7-18(4,16(22)26-11-9-19)13-17(2,3)15(21)25-10-8-12-27(14-20,23-5)24-6/h19-20H,7-14H2,1-6H3.
What are the key properties of 1-O-(2-hydroxyethyl) 5-O-[3-[hydroxymethyl(dimethoxy)silyl]propyl] 2-ethyl-2,4,4-trimethylpentanedioate?
1-O-(2-hydroxyethyl) 5-O-[3-[hydroxymethyl(dimethoxy)silyl]propyl] 2-ethyl-2,4,4-trimethylpentanedioate has a molecular weight of 408.56 g/mol, XLogP of 1.55, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(2-hydroxyethyl) 5-O-[3-[hydroxymethyl(dimethoxy)silyl]propyl] 2-ethyl-2,4,4-trimethylpentanedioate is sourced from PubChem (CID 58338810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).