[(2-tridec-1-ynylphenyl)-(5-trimethylsilylfuran-3-yl)methyl] acetate

C29H42O3Si — CID 19885946

IUPAC[(2-tridec-1-ynylphenyl)-(5-trimethylsilylfuran-3-yl)methyl] acetate
SMILESCCCCCCCCCCCC#Cc1ccccc1C(OC(C)=O)c1coc([Si](C)(C)C)c1
InChIInChI=1S/C29H42O3Si/c1-6-7-8-9-10-11-12-13-14-15-16-19-25-20-17-18-21-27(25)29(32-24(2)30)26-22-28(31-23-26)33(3,4)5/h17-18,20-23,29H,6-15H2,1-5H3
InChIKeyWAPGOMFOCMYCHV-UHFFFAOYSA-N
MW466.74 g/mol
LogP7.75
Rot. Bonds13

About [(2-tridec-1-ynylphenyl)-(5-trimethylsilylfuran-3-yl)methyl] acetate

[(2-tridec-1-ynylphenyl)-(5-trimethylsilylfuran-3-yl)methyl] acetate (PubChem CID 19885946) has the molecular formula C29H42O3Si and a molecular weight of 466.74 g/mol. Its IUPAC name is [(2-tridec-1-ynylphenyl)-(5-trimethylsilylfuran-3-yl)methyl] acetate.

Molecular Properties

Compound Name[(2-tridec-1-ynylphenyl)-(5-trimethylsilylfuran-3-yl)methyl] acetate
PubChem CID19885946
Molecular FormulaC29H42O3Si
Molecular Weight466.74 g/mol
Exact Mass466.29
IUPAC Name[(2-tridec-1-ynylphenyl)-(5-trimethylsilylfuran-3-yl)methyl] acetate
SMILESCCCCCCCCCCCC#Cc1ccccc1C(OC(C)=O)c1coc([Si](C)(C)C)c1
InChIInChI=1S/C29H42O3Si/c1-6-7-8-9-10-11-12-13-14-15-16-19-25-20-17-18-21-27(25)29(32-24(2)30)26-22-28(31-23-26)33(3,4)5/h17-18,20-23,29H,6-15H2,1-5H3
InChIKeyWAPGOMFOCMYCHV-UHFFFAOYSA-N
XLogP7.75
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.74
LogP ≤ 57.75
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

[(2-tridec-2-ynylphenyl)-(5-trimethylsilylfuran-3-yl)methyl] acetate
CID 54127411
[(4-pentylphenyl)-(5-trimethylsilylfuran-3-yl)methyl] acetate
CID 15723385
diethyl 2-(2-hept-1-ynylphenyl)propanedioate
CID 11566127
1,2-bis(oct-1-ynyl)benzene
CID 11087701
1-[5-[tert-butyl(dimethyl)silyl]furan-3-yl]tridecyl acetate
CID 15723411
N-(2-oct-1-ynylphenyl)acetamide
CID 11658791
1-(2-ethynylphenyl)hept-2-ynyl acetate
CID 135077235
1-(5-trimethylsilylfuran-3-yl)tridecyl dodecanoate
CID 15037068
1-(5-trimethylsilylfuran-3-yl)tridecyl N-(1-phenylethyl)carbamate
CID 67903001
1-(5-trimethylsilylfuran-3-yl)tridecyl N-[(1R)-1-phenylethyl]carbamate
CID 67902996
[(2R)-2-amino-1-(3-dodec-1-ynylphenyl)-3-hydroxypropyl] acetate
CID 57074500
1-(5-trimethylsilylfuran-3-yl)undecan-1-ol
CID 19885896

Frequently Asked Questions

What is the IUPAC name of [(2-tridec-1-ynylphenyl)-(5-trimethylsilylfuran-3-yl)methyl] acetate?
The IUPAC name of [(2-tridec-1-ynylphenyl)-(5-trimethylsilylfuran-3-yl)methyl] acetate (CID 19885946) is [(2-tridec-1-ynylphenyl)-(5-trimethylsilylfuran-3-yl)methyl] acetate.
What is the SMILES notation for [(2-tridec-1-ynylphenyl)-(5-trimethylsilylfuran-3-yl)methyl] acetate?
The canonical SMILES for [(2-tridec-1-ynylphenyl)-(5-trimethylsilylfuran-3-yl)methyl] acetate is CCCCCCCCCCCC#Cc1ccccc1C(OC(C)=O)c1coc([Si](C)(C)C)c1.
What is the InChIKey of [(2-tridec-1-ynylphenyl)-(5-trimethylsilylfuran-3-yl)methyl] acetate?
The InChIKey is WAPGOMFOCMYCHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42O3Si/c1-6-7-8-9-10-11-12-13-14-15-16-19-25-20-17-18-21-27(25)29(32-24(2)30)26-22-28(31-23-26)33(3,4)5/h17-18,20-23,29H,6-15H2,1-5H3.
What are the key properties of [(2-tridec-1-ynylphenyl)-(5-trimethylsilylfuran-3-yl)methyl] acetate?
[(2-tridec-1-ynylphenyl)-(5-trimethylsilylfuran-3-yl)methyl] acetate has a molecular weight of 466.74 g/mol, XLogP of 7.75, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2-tridec-1-ynylphenyl)-(5-trimethylsilylfuran-3-yl)methyl] acetate is sourced from PubChem (CID 19885946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).