methyl 3-[2-(2-methylbutan-2-yloxy)ethyl]benzoate

C15H22O3 — CID 58667281

IUPACmethyl 3-[2-(2-methylbutan-2-yloxy)ethyl]benzoate
SMILESCCC(C)(C)OCCc1cccc(C(=O)OC)c1
InChIInChI=1S/C15H22O3/c1-5-15(2,3)18-10-9-12-7-6-8-13(11-12)14(16)17-4/h6-8,11H,5,9-10H2,1-4H3
InChIKeyXPQXOCLHMPRQDG-UHFFFAOYSA-N
MW250.34 g/mol
LogP3.22
Rot. Bonds6

About methyl 3-[2-(2-methylbutan-2-yloxy)ethyl]benzoate

methyl 3-[2-(2-methylbutan-2-yloxy)ethyl]benzoate (PubChem CID 58667281) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is methyl 3-[2-(2-methylbutan-2-yloxy)ethyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[2-(2-methylbutan-2-yloxy)ethyl]benzoate
PubChem CID58667281
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Namemethyl 3-[2-(2-methylbutan-2-yloxy)ethyl]benzoate
SMILESCCC(C)(C)OCCc1cccc(C(=O)OC)c1
InChIInChI=1S/C15H22O3/c1-5-15(2,3)18-10-9-12-7-6-8-13(11-12)14(16)17-4/h6-8,11H,5,9-10H2,1-4H3
InChIKeyXPQXOCLHMPRQDG-UHFFFAOYSA-N
XLogP3.22
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-[2-(2-methylbutan-2-yloxy)ethyl]benzoate
CID 58667277
methyl 3-propylbenzoate
CID 12861009
methyl 3-(2-aminoethyl)benzoate
CID 10511548
methyl 3-[2-(methylamino)ethyl]benzoate
CID 59419935
methyl 3-(4-hydroxybutyl)benzoate
CID 25172820
methyl 3-[2-(2-propoxyethoxy)ethoxymethyl]benzoate
CID 157191874
methyl 3-[6-[3-(3-hydroxypropyl)phenyl]hexyl]benzoate
CID 10043723
methyl 3-(5-oxopentyl)benzoate
CID 13244315
methyl 3-(aminomethyl)benzoate;molecular hydrogen
CID 144769732
methyl 3-(tert-butylsulfamoylmethyl)benzoate
CID 62065364
tert-butyl 3-(3-methoxy-3-oxopropyl)benzoate
CID 168915326
methyl 3-[2-(4-nitrophenoxy)ethyl]benzoate
CID 177135212

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-(2-methylbutan-2-yloxy)ethyl]benzoate?
The IUPAC name of methyl 3-[2-(2-methylbutan-2-yloxy)ethyl]benzoate (CID 58667281) is methyl 3-[2-(2-methylbutan-2-yloxy)ethyl]benzoate.
What is the SMILES notation for methyl 3-[2-(2-methylbutan-2-yloxy)ethyl]benzoate?
The canonical SMILES for methyl 3-[2-(2-methylbutan-2-yloxy)ethyl]benzoate is CCC(C)(C)OCCc1cccc(C(=O)OC)c1.
What is the InChIKey of methyl 3-[2-(2-methylbutan-2-yloxy)ethyl]benzoate?
The InChIKey is XPQXOCLHMPRQDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O3/c1-5-15(2,3)18-10-9-12-7-6-8-13(11-12)14(16)17-4/h6-8,11H,5,9-10H2,1-4H3.
What are the key properties of methyl 3-[2-(2-methylbutan-2-yloxy)ethyl]benzoate?
methyl 3-[2-(2-methylbutan-2-yloxy)ethyl]benzoate has a molecular weight of 250.34 g/mol, XLogP of 3.22, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-(2-methylbutan-2-yloxy)ethyl]benzoate is sourced from PubChem (CID 58667281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).