tert-butyl 5-(5-methylsulfonyloxypentoxy)pentanoate

C15H30O6S — CID 140844516

IUPACtert-butyl 5-(5-methylsulfonyloxypentoxy)pentanoate
SMILESCC(C)(C)OC(=O)CCCCOCCCCCOS(C)(=O)=O
InChIInChI=1S/C15H30O6S/c1-15(2,3)21-14(16)10-6-9-12-19-11-7-5-8-13-20-22(4,17)18/h5-13H2,1-4H3
InChIKeyLMJOBPWOEXSFOD-UHFFFAOYSA-N
MW338.47 g/mol
LogP2.66
Rot. Bonds12

About tert-butyl 5-(5-methylsulfonyloxypentoxy)pentanoate

tert-butyl 5-(5-methylsulfonyloxypentoxy)pentanoate (PubChem CID 140844516) has the molecular formula C15H30O6S and a molecular weight of 338.47 g/mol. Its IUPAC name is tert-butyl 5-(5-methylsulfonyloxypentoxy)pentanoate.

Molecular Properties

Compound Nametert-butyl 5-(5-methylsulfonyloxypentoxy)pentanoate
PubChem CID140844516
Molecular FormulaC15H30O6S
Molecular Weight338.47 g/mol
Exact Mass338.18
IUPAC Nametert-butyl 5-(5-methylsulfonyloxypentoxy)pentanoate
SMILESCC(C)(C)OC(=O)CCCCOCCCCCOS(C)(=O)=O
InChIInChI=1S/C15H30O6S/c1-15(2,3)21-14(16)10-6-9-12-19-11-7-5-8-13-20-22(4,17)18/h5-13H2,1-4H3
InChIKeyLMJOBPWOEXSFOD-UHFFFAOYSA-N
XLogP2.66
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.47
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 6-(4-pentoxybutoxy)hexanoate
CID 135210268
tert-butyl 6-[2-(2-hydroperoxyethoxy)ethoxy]hexanoate
CID 87242524
tert-butyl 5-[2-[2-(6-chlorohexoxy)ethoxy]ethoxy]pentanoate
CID 129086852
2-[10-[(2-methylpropan-2-yl)oxy]-10-oxodecoxy]acetic acid
CID 167705812
tert-butyl 3-(6-bromohexoxy)propanoate
CID 165436316
ethyl 10-methylsulfonyloxydecanoate
CID 118671452
tert-butyl 5-[2-(2-prop-2-ynoxyethoxy)ethoxy]pentanoate
CID 177270276
3-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]propyl methanesulfonate
CID 163276223
tert-butyl 4-[2-(2-oxopropoxy)ethoxy]butanoate
CID 158408428
ditert-butyl pentanedioate
CID 3016405
tert-butyl 6-sulfamoylhexanoate
CID 167520974
tert-butyl 7-amino-7-oxoheptanoate
CID 88902812

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-(5-methylsulfonyloxypentoxy)pentanoate?
The IUPAC name of tert-butyl 5-(5-methylsulfonyloxypentoxy)pentanoate (CID 140844516) is tert-butyl 5-(5-methylsulfonyloxypentoxy)pentanoate.
What is the SMILES notation for tert-butyl 5-(5-methylsulfonyloxypentoxy)pentanoate?
The canonical SMILES for tert-butyl 5-(5-methylsulfonyloxypentoxy)pentanoate is CC(C)(C)OC(=O)CCCCOCCCCCOS(C)(=O)=O.
What is the InChIKey of tert-butyl 5-(5-methylsulfonyloxypentoxy)pentanoate?
The InChIKey is LMJOBPWOEXSFOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30O6S/c1-15(2,3)21-14(16)10-6-9-12-19-11-7-5-8-13-20-22(4,17)18/h5-13H2,1-4H3.
What are the key properties of tert-butyl 5-(5-methylsulfonyloxypentoxy)pentanoate?
tert-butyl 5-(5-methylsulfonyloxypentoxy)pentanoate has a molecular weight of 338.47 g/mol, XLogP of 2.66, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-(5-methylsulfonyloxypentoxy)pentanoate is sourced from PubChem (CID 140844516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).