1-[5-[tert-butyl(dimethyl)silyl]furan-3-yl]tridecyl acetate

C25H46O3Si — CID 15723411

IUPAC1-[5-[tert-butyl(dimethyl)silyl]furan-3-yl]tridecyl acetate
SMILESCCCCCCCCCCCCC(OC(C)=O)c1coc([Si](C)(C)C(C)(C)C)c1
InChIInChI=1S/C25H46O3Si/c1-8-9-10-11-12-13-14-15-16-17-18-23(28-21(2)26)22-19-24(27-20-22)29(6,7)25(3,4)5/h19-20,23H,8-18H2,1-7H3
InChIKeyNEXNMIYBNUDDKC-UHFFFAOYSA-N
MW422.73 g/mol
LogP7.91
Rot. Bonds14

About 1-[5-[tert-butyl(dimethyl)silyl]furan-3-yl]tridecyl acetate

1-[5-[tert-butyl(dimethyl)silyl]furan-3-yl]tridecyl acetate (PubChem CID 15723411) has the molecular formula C25H46O3Si and a molecular weight of 422.73 g/mol. Its IUPAC name is 1-[5-[tert-butyl(dimethyl)silyl]furan-3-yl]tridecyl acetate.

Molecular Properties

Compound Name1-[5-[tert-butyl(dimethyl)silyl]furan-3-yl]tridecyl acetate
PubChem CID15723411
Molecular FormulaC25H46O3Si
Molecular Weight422.73 g/mol
Exact Mass422.32
IUPAC Name1-[5-[tert-butyl(dimethyl)silyl]furan-3-yl]tridecyl acetate
SMILESCCCCCCCCCCCCC(OC(C)=O)c1coc([Si](C)(C)C(C)(C)C)c1
InChIInChI=1S/C25H46O3Si/c1-8-9-10-11-12-13-14-15-16-17-18-23(28-21(2)26)22-19-24(27-20-22)29(6,7)25(3,4)5/h19-20,23H,8-18H2,1-7H3
InChIKeyNEXNMIYBNUDDKC-UHFFFAOYSA-N
XLogP7.91
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.73
LogP ≤ 57.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[9-dimethylsilyloxy-10,10-dimethyl-1-(5-trimethylsilylfuran-3-yl)undecyl] acetate
CID 173367844
1-(5-trimethylsilylfuran-3-yl)tridecyl dodecanoate
CID 15037068
1-(5-trimethylsilylfuran-3-yl)tridecyl N-[(1R)-1-phenylethyl]carbamate
CID 67902996
1-(5-trimethylsilylfuran-3-yl)tridecyl N-(1-phenylethyl)carbamate
CID 67903001
[(1S)-1-[3-(hydroxymethyl)phenyl]octyl] acetate
CID 57413207
[2-hydroxy-3-oxo-1-(5-triethylsilylfuran-3-yl)pentadecyl] acetate
CID 57272898
[2-hydroxy-3-oxo-1-(5-triethylsilylfuran-3-yl)tetradecyl] acetate
CID 57127967
1-(5-trimethylsilylfuran-3-yl)undecan-1-ol
CID 19885896
[(1S)-1-phenylpentyl] acetate
CID 12651064
1-[2-[tert-butyl(dimethyl)silyl]oxy-5-oxo-2H-furan-3-yl]tridecyl acetate
CID 15723414
[(4-pentylphenyl)-(5-trimethylsilylfuran-3-yl)methyl] acetate
CID 15723385
1-(5-trimethylsilylfuran-3-yl)hexan-1-ol
CID 70413121

Frequently Asked Questions

What is the IUPAC name of 1-[5-[tert-butyl(dimethyl)silyl]furan-3-yl]tridecyl acetate?
The IUPAC name of 1-[5-[tert-butyl(dimethyl)silyl]furan-3-yl]tridecyl acetate (CID 15723411) is 1-[5-[tert-butyl(dimethyl)silyl]furan-3-yl]tridecyl acetate.
What is the SMILES notation for 1-[5-[tert-butyl(dimethyl)silyl]furan-3-yl]tridecyl acetate?
The canonical SMILES for 1-[5-[tert-butyl(dimethyl)silyl]furan-3-yl]tridecyl acetate is CCCCCCCCCCCCC(OC(C)=O)c1coc([Si](C)(C)C(C)(C)C)c1.
What is the InChIKey of 1-[5-[tert-butyl(dimethyl)silyl]furan-3-yl]tridecyl acetate?
The InChIKey is NEXNMIYBNUDDKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H46O3Si/c1-8-9-10-11-12-13-14-15-16-17-18-23(28-21(2)26)22-19-24(27-20-22)29(6,7)25(3,4)5/h19-20,23H,8-18H2,1-7H3.
What are the key properties of 1-[5-[tert-butyl(dimethyl)silyl]furan-3-yl]tridecyl acetate?
1-[5-[tert-butyl(dimethyl)silyl]furan-3-yl]tridecyl acetate has a molecular weight of 422.73 g/mol, XLogP of 7.91, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[tert-butyl(dimethyl)silyl]furan-3-yl]tridecyl acetate is sourced from PubChem (CID 15723411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).