[(6E)-8-triethylsilyloxycyclotridec-6-en-1-yl] acetate

C21H40O3Si — CID 87256834

IUPAC[(6E)-8-triethylsilyloxycyclotridec-6-en-1-yl] acetate
SMILESCC[Si](CC)(CC)OC1/C=C/CCCCC(OC(C)=O)CCCCC1
InChIInChI=1S/C21H40O3Si/c1-5-25(6-2,7-3)24-21-17-12-9-8-11-15-20(23-19(4)22)16-13-10-14-18-21/h12,17,20-21H,5-11,13-16,18H2,1-4H3/b17-12+
InChIKeyNYFNDGHNDKAUFV-SFQUDFHCSA-N
MW368.63 g/mol
LogP6.39
Rot. Bonds6

About [(6E)-8-triethylsilyloxycyclotridec-6-en-1-yl] acetate

[(6E)-8-triethylsilyloxycyclotridec-6-en-1-yl] acetate (PubChem CID 87256834) has the molecular formula C21H40O3Si and a molecular weight of 368.63 g/mol. Its IUPAC name is [(6E)-8-triethylsilyloxycyclotridec-6-en-1-yl] acetate.

Molecular Properties

Compound Name[(6E)-8-triethylsilyloxycyclotridec-6-en-1-yl] acetate
PubChem CID87256834
Molecular FormulaC21H40O3Si
Molecular Weight368.63 g/mol
Exact Mass368.27
IUPAC Name[(6E)-8-triethylsilyloxycyclotridec-6-en-1-yl] acetate
SMILESCC[Si](CC)(CC)OC1/C=C/CCCCC(OC(C)=O)CCCCC1
InChIInChI=1S/C21H40O3Si/c1-5-25(6-2,7-3)24-21-17-12-9-8-11-15-20(23-19(4)22)16-13-10-14-18-21/h12,17,20-21H,5-11,13-16,18H2,1-4H3/b17-12+
InChIKeyNYFNDGHNDKAUFV-SFQUDFHCSA-N
XLogP6.39
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.63
LogP ≤ 56.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(6E)-8-triethylsilyloxycyclotridec-6-en-1-yl] acetate?
The IUPAC name of [(6E)-8-triethylsilyloxycyclotridec-6-en-1-yl] acetate (CID 87256834) is [(6E)-8-triethylsilyloxycyclotridec-6-en-1-yl] acetate.
What is the SMILES notation for [(6E)-8-triethylsilyloxycyclotridec-6-en-1-yl] acetate?
The canonical SMILES for [(6E)-8-triethylsilyloxycyclotridec-6-en-1-yl] acetate is CC[Si](CC)(CC)OC1/C=C/CCCCC(OC(C)=O)CCCCC1.
What is the InChIKey of [(6E)-8-triethylsilyloxycyclotridec-6-en-1-yl] acetate?
The InChIKey is NYFNDGHNDKAUFV-SFQUDFHCSA-N. The full InChI is InChI=1S/C21H40O3Si/c1-5-25(6-2,7-3)24-21-17-12-9-8-11-15-20(23-19(4)22)16-13-10-14-18-21/h12,17,20-21H,5-11,13-16,18H2,1-4H3/b17-12+.
What are the key properties of [(6E)-8-triethylsilyloxycyclotridec-6-en-1-yl] acetate?
[(6E)-8-triethylsilyloxycyclotridec-6-en-1-yl] acetate has a molecular weight of 368.63 g/mol, XLogP of 6.39, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(6E)-8-triethylsilyloxycyclotridec-6-en-1-yl] acetate is sourced from PubChem (CID 87256834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).