tert-butyl-[2-chloro-4-(cyclooct-4-en-1-yloxymethyl)phenoxy]-dimethylsilane

C21H33ClO2Si — CID 175728657

IUPACtert-butyl-[2-chloro-4-(cyclooct-4-en-1-yloxymethyl)phenoxy]-dimethylsilane
SMILESCC(C)(C)[Si](C)(C)Oc1ccc(COC2CCC=CCCC2)cc1Cl
InChIInChI=1S/C21H33ClO2Si/c1-21(2,3)25(4,5)24-20-14-13-17(15-19(20)22)16-23-18-11-9-7-6-8-10-12-18/h6-7,13-15,18H,8-12,16H2,1-5H3
InChIKeyYBHBGNIFKBEDIC-UHFFFAOYSA-N
MW381.03 g/mol
LogP7.13
Rot. Bonds5

About tert-butyl-[2-chloro-4-(cyclooct-4-en-1-yloxymethyl)phenoxy]-dimethylsilane

tert-butyl-[2-chloro-4-(cyclooct-4-en-1-yloxymethyl)phenoxy]-dimethylsilane (PubChem CID 175728657) has the molecular formula C21H33ClO2Si and a molecular weight of 381.03 g/mol. Its IUPAC name is tert-butyl-[2-chloro-4-(cyclooct-4-en-1-yloxymethyl)phenoxy]-dimethylsilane.

Molecular Properties

Compound Nametert-butyl-[2-chloro-4-(cyclooct-4-en-1-yloxymethyl)phenoxy]-dimethylsilane
PubChem CID175728657
Molecular FormulaC21H33ClO2Si
Molecular Weight381.03 g/mol
Exact Mass380.19
IUPAC Nametert-butyl-[2-chloro-4-(cyclooct-4-en-1-yloxymethyl)phenoxy]-dimethylsilane
SMILESCC(C)(C)[Si](C)(C)Oc1ccc(COC2CCC=CCCC2)cc1Cl
InChIInChI=1S/C21H33ClO2Si/c1-21(2,3)25(4,5)24-20-14-13-17(15-19(20)22)16-23-18-11-9-7-6-8-10-12-18/h6-7,13-15,18H,8-12,16H2,1-5H3
InChIKeyYBHBGNIFKBEDIC-UHFFFAOYSA-N
XLogP7.13
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.03
LogP ≤ 57.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 tert-butyl-[2-chloro-4-(cyclooct-4-en-1-yloxymethyl)phenoxy]-dimethylsilane?
The IUPAC name of tert-butyl-[2-chloro-4-(cyclooct-4-en-1-yloxymethyl)phenoxy]-dimethylsilane (CID 175728657) is tert-butyl-[2-chloro-4-(cyclooct-4-en-1-yloxymethyl)phenoxy]-dimethylsilane.
What is the SMILES notation for tert-butyl-[2-chloro-4-(cyclooct-4-en-1-yloxymethyl)phenoxy]-dimethylsilane?
The canonical SMILES for tert-butyl-[2-chloro-4-(cyclooct-4-en-1-yloxymethyl)phenoxy]-dimethylsilane is CC(C)(C)[Si](C)(C)Oc1ccc(COC2CCC=CCCC2)cc1Cl.
What is the InChIKey of tert-butyl-[2-chloro-4-(cyclooct-4-en-1-yloxymethyl)phenoxy]-dimethylsilane?
The InChIKey is YBHBGNIFKBEDIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33ClO2Si/c1-21(2,3)25(4,5)24-20-14-13-17(15-19(20)22)16-23-18-11-9-7-6-8-10-12-18/h6-7,13-15,18H,8-12,16H2,1-5H3.
What are the key properties of tert-butyl-[2-chloro-4-(cyclooct-4-en-1-yloxymethyl)phenoxy]-dimethylsilane?
tert-butyl-[2-chloro-4-(cyclooct-4-en-1-yloxymethyl)phenoxy]-dimethylsilane has a molecular weight of 381.03 g/mol, XLogP of 7.13, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[2-chloro-4-(cyclooct-4-en-1-yloxymethyl)phenoxy]-dimethylsilane is sourced from PubChem (CID 175728657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).