[2,6-ditert-butyl-4-[[dimethyl(thiophen-2-yl)silyl]methoxy]phenyl] propanoate

C24H36O3SSi — CID 139913443

IUPAC[2,6-ditert-butyl-4-[[dimethyl(thiophen-2-yl)silyl]methoxy]phenyl] propanoate
SMILESCCC(=O)Oc1c(C(C)(C)C)cc(OC[Si](C)(C)c2cccs2)cc1C(C)(C)C
InChIInChI=1S/C24H36O3SSi/c1-10-20(25)27-22-18(23(2,3)4)14-17(15-19(22)24(5,6)7)26-16-29(8,9)21-12-11-13-28-21/h11-15H,10,16H2,1-9H3
InChIKeyQDYBLDUAIMBOPC-UHFFFAOYSA-N
MW432.70 g/mol
LogP6.19
Rot. Bonds6

About [2,6-ditert-butyl-4-[[dimethyl(thiophen-2-yl)silyl]methoxy]phenyl] propanoate

[2,6-ditert-butyl-4-[[dimethyl(thiophen-2-yl)silyl]methoxy]phenyl] propanoate (PubChem CID 139913443) has the molecular formula C24H36O3SSi and a molecular weight of 432.70 g/mol. Its IUPAC name is [2,6-ditert-butyl-4-[[dimethyl(thiophen-2-yl)silyl]methoxy]phenyl] propanoate.

Molecular Properties

Compound Name[2,6-ditert-butyl-4-[[dimethyl(thiophen-2-yl)silyl]methoxy]phenyl] propanoate
PubChem CID139913443
Molecular FormulaC24H36O3SSi
Molecular Weight432.70 g/mol
Exact Mass432.22
IUPAC Name[2,6-ditert-butyl-4-[[dimethyl(thiophen-2-yl)silyl]methoxy]phenyl] propanoate
SMILESCCC(=O)Oc1c(C(C)(C)C)cc(OC[Si](C)(C)c2cccs2)cc1C(C)(C)C
InChIInChI=1S/C24H36O3SSi/c1-10-20(25)27-22-18(23(2,3)4)14-17(15-19(22)24(5,6)7)26-16-29(8,9)21-12-11-13-28-21/h11-15H,10,16H2,1-9H3
InChIKeyQDYBLDUAIMBOPC-UHFFFAOYSA-N
XLogP6.19
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.70
LogP ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2,5-ditert-butyl-4-[[dimethyl(thiophen-2-yl)silyl]methoxy]phenyl] acetate
CID 139913448
[2,6-ditert-butyl-4-[[dimethyl-[4-(trifluoromethyl)phenyl]silyl]methoxy]phenyl] acetate
CID 67706895
(2,6-ditert-butyl-4-methylphenyl) propanoate
CID 5105672
[4-[[dimethyl(thiophen-2-yl)silyl]methoxy]-2,3,5-trimethylphenyl] acetate
CID 139913447
2,6-ditert-butyl-4-propanoyloxybenzoic acid
CID 174389160
2,6-ditert-butyl-4-[[methyl(diphenyl)silyl]methoxy]phenol
CID 11475991
4-[2,6-ditert-butyl-4-[[furan-2-yl(dimethyl)silyl]methylsulfanyl]phenoxy]-4-oxobutanoic acid
CID 139913438
[2,6-ditert-butyl-4-(3,7-dimethyloctoxy)phenyl] butanoate
CID 57009682
[3,5-ditert-butyl-4-(2,6-ditert-butyl-4-henicosanoyloxyphenoxy)carbonyloxyphenyl] henicosanoate
CID 175426052
(2,6-ditert-butylphenyl) octadecanoate
CID 174610698
(2,6-ditert-butyl-4-methoxyphenyl) (3S)-3-phenylbutanoate
CID 102115782
(5-tert-butyl-2-ethoxy-4-hydroxy-3-methylphenyl) propanoate
CID 174931338

Frequently Asked Questions

What is the IUPAC name of [2,6-ditert-butyl-4-[[dimethyl(thiophen-2-yl)silyl]methoxy]phenyl] propanoate?
The IUPAC name of [2,6-ditert-butyl-4-[[dimethyl(thiophen-2-yl)silyl]methoxy]phenyl] propanoate (CID 139913443) is [2,6-ditert-butyl-4-[[dimethyl(thiophen-2-yl)silyl]methoxy]phenyl] propanoate.
What is the SMILES notation for [2,6-ditert-butyl-4-[[dimethyl(thiophen-2-yl)silyl]methoxy]phenyl] propanoate?
The canonical SMILES for [2,6-ditert-butyl-4-[[dimethyl(thiophen-2-yl)silyl]methoxy]phenyl] propanoate is CCC(=O)Oc1c(C(C)(C)C)cc(OC[Si](C)(C)c2cccs2)cc1C(C)(C)C.
What is the InChIKey of [2,6-ditert-butyl-4-[[dimethyl(thiophen-2-yl)silyl]methoxy]phenyl] propanoate?
The InChIKey is QDYBLDUAIMBOPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36O3SSi/c1-10-20(25)27-22-18(23(2,3)4)14-17(15-19(22)24(5,6)7)26-16-29(8,9)21-12-11-13-28-21/h11-15H,10,16H2,1-9H3.
What are the key properties of [2,6-ditert-butyl-4-[[dimethyl(thiophen-2-yl)silyl]methoxy]phenyl] propanoate?
[2,6-ditert-butyl-4-[[dimethyl(thiophen-2-yl)silyl]methoxy]phenyl] propanoate has a molecular weight of 432.70 g/mol, XLogP of 6.19, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2,6-ditert-butyl-4-[[dimethyl(thiophen-2-yl)silyl]methoxy]phenyl] propanoate is sourced from PubChem (CID 139913443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).