4-[dimethoxy(propan-2-yloxy)silyl]butyl 2,3,4,5,6-pentafluorobenzoate

C16H21F5O5Si — CID 90172340

IUPAC4-[dimethoxy(propan-2-yloxy)silyl]butyl 2,3,4,5,6-pentafluorobenzoate
SMILESCO[Si](CCCCOC(=O)c1c(F)c(F)c(F)c(F)c1F)(OC)OC(C)C
InChIInChI=1S/C16H21F5O5Si/c1-9(2)26-27(23-3,24-4)8-6-5-7-25-16(22)10-11(17)13(19)15(21)14(20)12(10)18/h9H,5-8H2,1-4H3
InChIKeyFHTFFFWSABMRPS-UHFFFAOYSA-N
MW416.42 g/mol
LogP3.98
Rot. Bonds10

About 4-[dimethoxy(propan-2-yloxy)silyl]butyl 2,3,4,5,6-pentafluorobenzoate

4-[dimethoxy(propan-2-yloxy)silyl]butyl 2,3,4,5,6-pentafluorobenzoate (PubChem CID 90172340) has the molecular formula C16H21F5O5Si and a molecular weight of 416.42 g/mol. Its IUPAC name is 4-[dimethoxy(propan-2-yloxy)silyl]butyl 2,3,4,5,6-pentafluorobenzoate.

Molecular Properties

Compound Name4-[dimethoxy(propan-2-yloxy)silyl]butyl 2,3,4,5,6-pentafluorobenzoate
PubChem CID90172340
Molecular FormulaC16H21F5O5Si
Molecular Weight416.42 g/mol
Exact Mass416.11
IUPAC Name4-[dimethoxy(propan-2-yloxy)silyl]butyl 2,3,4,5,6-pentafluorobenzoate
SMILESCO[Si](CCCCOC(=O)c1c(F)c(F)c(F)c(F)c1F)(OC)OC(C)C
InChIInChI=1S/C16H21F5O5Si/c1-9(2)26-27(23-3,24-4)8-6-5-7-25-16(22)10-11(17)13(19)15(21)14(20)12(10)18/h9H,5-8H2,1-4H3
InChIKeyFHTFFFWSABMRPS-UHFFFAOYSA-N
XLogP3.98
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.42
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

3-tri(propanoyloxy)silylpropyl 2,3,4,5,6-pentafluorobenzoate
CID 90170959
N-[4-[dimethoxy(propan-2-yloxy)silyl]butyl]-2,3,4,5,6-pentafluoroaniline
CID 90171452
(2,3,4,5,6-pentafluorophenyl) N-[3-[methoxy-di(propan-2-yloxy)silyl]propyl]carbamate
CID 90172511
4-tri(propan-2-yloxy)silylbutyl prop-2-enoate
CID 141323279
1-(2,3,4,5,6-pentafluorophenyl)-1-[4-tri(propan-2-yloxy)silylbutyl]urea
CID 90170838
8-trimethoxysilyloctyl 2-methylbutanoate
CID 140925907
hexadecyl-dimethoxy-propan-2-yloxysilane
CID 154147118
3-[methoxy-di(propan-2-yloxy)silyl]propan-1-amine
CID 140917139
hexyl 4-amino-2,3,5,6-tetrafluorobenzoate
CID 102195533
1-(2,3,4,5,6-pentafluorophenyl)-3-[4-tri(propan-2-yloxy)silylbutyl]urea
CID 90170840
9-tri(propan-2-yloxy)silylnonyl but-2-enoate
CID 174208897
tri(propan-2-yloxy)-[4-tri(propan-2-yloxy)silylbutyl]silane
CID 87144652

Frequently Asked Questions

What is the IUPAC name of 4-[dimethoxy(propan-2-yloxy)silyl]butyl 2,3,4,5,6-pentafluorobenzoate?
The IUPAC name of 4-[dimethoxy(propan-2-yloxy)silyl]butyl 2,3,4,5,6-pentafluorobenzoate (CID 90172340) is 4-[dimethoxy(propan-2-yloxy)silyl]butyl 2,3,4,5,6-pentafluorobenzoate.
What is the SMILES notation for 4-[dimethoxy(propan-2-yloxy)silyl]butyl 2,3,4,5,6-pentafluorobenzoate?
The canonical SMILES for 4-[dimethoxy(propan-2-yloxy)silyl]butyl 2,3,4,5,6-pentafluorobenzoate is CO[Si](CCCCOC(=O)c1c(F)c(F)c(F)c(F)c1F)(OC)OC(C)C.
What is the InChIKey of 4-[dimethoxy(propan-2-yloxy)silyl]butyl 2,3,4,5,6-pentafluorobenzoate?
The InChIKey is FHTFFFWSABMRPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F5O5Si/c1-9(2)26-27(23-3,24-4)8-6-5-7-25-16(22)10-11(17)13(19)15(21)14(20)12(10)18/h9H,5-8H2,1-4H3.
What are the key properties of 4-[dimethoxy(propan-2-yloxy)silyl]butyl 2,3,4,5,6-pentafluorobenzoate?
4-[dimethoxy(propan-2-yloxy)silyl]butyl 2,3,4,5,6-pentafluorobenzoate has a molecular weight of 416.42 g/mol, XLogP of 3.98, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[dimethoxy(propan-2-yloxy)silyl]butyl 2,3,4,5,6-pentafluorobenzoate is sourced from PubChem (CID 90172340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).