tert-butyl 4-[4-[2-[2-[4-(4-tert-butylphenoxy)butoxy]ethyldisulfanyl]ethoxy]butoxy]benzoate

C33H50O6S2 — CID 167351543

IUPACtert-butyl 4-[4-[2-[2-[4-(4-tert-butylphenoxy)butoxy]ethyldisulfanyl]ethoxy]butoxy]benzoate
SMILESCC(C)(C)OC(=O)c1ccc(OCCCCOCCSSCCOCCCCOc2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C33H50O6S2/c1-32(2,3)28-13-17-30(18-14-28)38-22-10-8-20-36-24-26-41-40-25-23-35-19-7-9-21-37-29-15-11-27(12-16-29)31(34)39-33(4,5)6/h11-18H,7-10,19-26H2,1-6H3
InChIKeyWZCWHMLLWZODQU-UHFFFAOYSA-N
MW606.89 g/mol
LogP8.37
Rot. Bonds20

About tert-butyl 4-[4-[2-[2-[4-(4-tert-butylphenoxy)butoxy]ethyldisulfanyl]ethoxy]butoxy]benzoate

tert-butyl 4-[4-[2-[2-[4-(4-tert-butylphenoxy)butoxy]ethyldisulfanyl]ethoxy]butoxy]benzoate (PubChem CID 167351543) has the molecular formula C33H50O6S2 and a molecular weight of 606.89 g/mol. Its IUPAC name is tert-butyl 4-[4-[2-[2-[4-(4-tert-butylphenoxy)butoxy]ethyldisulfanyl]ethoxy]butoxy]benzoate.

Molecular Properties

Compound Nametert-butyl 4-[4-[2-[2-[4-(4-tert-butylphenoxy)butoxy]ethyldisulfanyl]ethoxy]butoxy]benzoate
PubChem CID167351543
Molecular FormulaC33H50O6S2
Molecular Weight606.89 g/mol
Exact Mass606.30
IUPAC Nametert-butyl 4-[4-[2-[2-[4-(4-tert-butylphenoxy)butoxy]ethyldisulfanyl]ethoxy]butoxy]benzoate
SMILESCC(C)(C)OC(=O)c1ccc(OCCCCOCCSSCCOCCCCOc2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C33H50O6S2/c1-32(2,3)28-13-17-30(18-14-28)38-22-10-8-20-36-24-26-41-40-25-23-35-19-7-9-21-37-29-15-11-27(12-16-29)31(34)39-33(4,5)6/h11-18H,7-10,19-26H2,1-6H3
InChIKeyWZCWHMLLWZODQU-UHFFFAOYSA-N
XLogP8.37
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.89
LogP ≤ 58.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze tert-butyl 4-[4-[2-[2-[4-(4-tert-butylphenoxy)butoxy]ethyldisulfanyl]ethoxy]butoxy]benzoate with MolForge

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Related Compounds

4-[4-[2-[2-(4-phenoxybutoxy)ethyldisulfanyl]ethoxy]butoxy]benzoic acid
CID 167351541
methyl 4-[12-[12-(4-methoxycarbonylphenoxy)dodecyldisulfanyl]dodecoxy]benzoate
CID 102033956
octyl 4-[2-(4-tert-butylphenoxy)ethoxy]benzoate
CID 135297906
methyl 4-[6-[(2-methylpropan-2-yl)oxy]-6-oxohexoxy]benzoate
CID 158222033
methyl 4-[4-(2,7-ditert-butyl-9H-fluoren-9-yl)butoxy]benzoate
CID 10413065
2-hydroxy-1-[4-[2-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethyldisulfanyl]ethoxy]phenyl]-2-methylpropan-1-one
CID 162507967
methyl 4-[4-(4-tert-butylphenoxy)butanoylamino]benzoate
CID 19173575
tert-butyl 4-[(3-methyloxiran-2-yl)methoxy]benzoate
CID 22345537
tert-butyl 4-[2-[2-[2-[2-[2-[2-[2-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzoate
CID 166148498
methyl 4-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]benzoate
CID 177055235
tert-butyl N-[3-[5-(4-carbamoylphenoxy)pentoxy]propyl]carbamate
CID 144947801
4-(4-tert-butylphenoxy)butanamide
CID 82041345

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[2-[2-[4-(4-tert-butylphenoxy)butoxy]ethyldisulfanyl]ethoxy]butoxy]benzoate?
The IUPAC name of tert-butyl 4-[4-[2-[2-[4-(4-tert-butylphenoxy)butoxy]ethyldisulfanyl]ethoxy]butoxy]benzoate (CID 167351543) is tert-butyl 4-[4-[2-[2-[4-(4-tert-butylphenoxy)butoxy]ethyldisulfanyl]ethoxy]butoxy]benzoate.
What is the SMILES notation for tert-butyl 4-[4-[2-[2-[4-(4-tert-butylphenoxy)butoxy]ethyldisulfanyl]ethoxy]butoxy]benzoate?
The canonical SMILES for tert-butyl 4-[4-[2-[2-[4-(4-tert-butylphenoxy)butoxy]ethyldisulfanyl]ethoxy]butoxy]benzoate is CC(C)(C)OC(=O)c1ccc(OCCCCOCCSSCCOCCCCOc2ccc(C(C)(C)C)cc2)cc1.
What is the InChIKey of tert-butyl 4-[4-[2-[2-[4-(4-tert-butylphenoxy)butoxy]ethyldisulfanyl]ethoxy]butoxy]benzoate?
The InChIKey is WZCWHMLLWZODQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H50O6S2/c1-32(2,3)28-13-17-30(18-14-28)38-22-10-8-20-36-24-26-41-40-25-23-35-19-7-9-21-37-29-15-11-27(12-16-29)31(34)39-33(4,5)6/h11-18H,7-10,19-26H2,1-6H3.
What are the key properties of tert-butyl 4-[4-[2-[2-[4-(4-tert-butylphenoxy)butoxy]ethyldisulfanyl]ethoxy]butoxy]benzoate?
tert-butyl 4-[4-[2-[2-[4-(4-tert-butylphenoxy)butoxy]ethyldisulfanyl]ethoxy]butoxy]benzoate has a molecular weight of 606.89 g/mol, XLogP of 8.37, 20 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[2-[2-[4-(4-tert-butylphenoxy)butoxy]ethyldisulfanyl]ethoxy]butoxy]benzoate is sourced from PubChem (CID 167351543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).