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

C22H40F4O7Si — CID 88858019

IUPAC1-O-[3-[hydroxymethyl(dimethoxy)silyl]propyl] 5-O-(3,3,5,5-tetrafluorohexyl) 4-ethyl-2,2,4-trimethylpentanedioate
SMILESCCC(C)(CC(C)(C)C(=O)OCCC[Si](CO)(OC)OC)C(=O)OCCC(F)(F)CC(C)(F)F
InChIInChI=1S/C22H40F4O7Si/c1-8-20(4,18(29)33-12-10-22(25,26)15-21(5,23)24)14-19(2,3)17(28)32-11-9-13-34(16-27,30-6)31-7/h27H,8-16H2,1-7H3
InChIKeyRCIZSRDUPDJNQF-UHFFFAOYSA-N
MW520.63 g/mol
LogP4.63
Rot. Bonds17

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

1-O-[3-[hydroxymethyl(dimethoxy)silyl]propyl] 5-O-(3,3,5,5-tetrafluorohexyl) 4-ethyl-2,2,4-trimethylpentanedioate (PubChem CID 88858019) has the molecular formula C22H40F4O7Si and a molecular weight of 520.63 g/mol. Its IUPAC name is 1-O-[3-[hydroxymethyl(dimethoxy)silyl]propyl] 5-O-(3,3,5,5-tetrafluorohexyl) 4-ethyl-2,2,4-trimethylpentanedioate.

Molecular Properties

Compound Name1-O-[3-[hydroxymethyl(dimethoxy)silyl]propyl] 5-O-(3,3,5,5-tetrafluorohexyl) 4-ethyl-2,2,4-trimethylpentanedioate
PubChem CID88858019
Molecular FormulaC22H40F4O7Si
Molecular Weight520.63 g/mol
Exact Mass520.25
IUPAC Name1-O-[3-[hydroxymethyl(dimethoxy)silyl]propyl] 5-O-(3,3,5,5-tetrafluorohexyl) 4-ethyl-2,2,4-trimethylpentanedioate
SMILESCCC(C)(CC(C)(C)C(=O)OCCC[Si](CO)(OC)OC)C(=O)OCCC(F)(F)CC(C)(F)F
InChIInChI=1S/C22H40F4O7Si/c1-8-20(4,18(29)33-12-10-22(25,26)15-21(5,23)24)14-19(2,3)17(28)32-11-9-13-34(16-27,30-6)31-7/h27H,8-16H2,1-7H3
InChIKeyRCIZSRDUPDJNQF-UHFFFAOYSA-N
XLogP4.63
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.63
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[3-[hydroxymethyl(dimethoxy)silyl]propyl] 5-O-(3,3,5,5-tetrafluorohexyl) 4-ethyl-2,2,4-trimethylpentanedioate?
The IUPAC name of 1-O-[3-[hydroxymethyl(dimethoxy)silyl]propyl] 5-O-(3,3,5,5-tetrafluorohexyl) 4-ethyl-2,2,4-trimethylpentanedioate (CID 88858019) is 1-O-[3-[hydroxymethyl(dimethoxy)silyl]propyl] 5-O-(3,3,5,5-tetrafluorohexyl) 4-ethyl-2,2,4-trimethylpentanedioate.
What is the SMILES notation for 1-O-[3-[hydroxymethyl(dimethoxy)silyl]propyl] 5-O-(3,3,5,5-tetrafluorohexyl) 4-ethyl-2,2,4-trimethylpentanedioate?
The canonical SMILES for 1-O-[3-[hydroxymethyl(dimethoxy)silyl]propyl] 5-O-(3,3,5,5-tetrafluorohexyl) 4-ethyl-2,2,4-trimethylpentanedioate is CCC(C)(CC(C)(C)C(=O)OCCC[Si](CO)(OC)OC)C(=O)OCCC(F)(F)CC(C)(F)F.
What is the InChIKey of 1-O-[3-[hydroxymethyl(dimethoxy)silyl]propyl] 5-O-(3,3,5,5-tetrafluorohexyl) 4-ethyl-2,2,4-trimethylpentanedioate?
The InChIKey is RCIZSRDUPDJNQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H40F4O7Si/c1-8-20(4,18(29)33-12-10-22(25,26)15-21(5,23)24)14-19(2,3)17(28)32-11-9-13-34(16-27,30-6)31-7/h27H,8-16H2,1-7H3.
What are the key properties of 1-O-[3-[hydroxymethyl(dimethoxy)silyl]propyl] 5-O-(3,3,5,5-tetrafluorohexyl) 4-ethyl-2,2,4-trimethylpentanedioate?
1-O-[3-[hydroxymethyl(dimethoxy)silyl]propyl] 5-O-(3,3,5,5-tetrafluorohexyl) 4-ethyl-2,2,4-trimethylpentanedioate has a molecular weight of 520.63 g/mol, XLogP of 4.63, 17 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[3-[hydroxymethyl(dimethoxy)silyl]propyl] 5-O-(3,3,5,5-tetrafluorohexyl) 4-ethyl-2,2,4-trimethylpentanedioate is sourced from PubChem (CID 88858019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).