methyl 4-(2-methylbutan-2-yloxy)benzoate

C13H18O3 — CID 71046237

IUPACmethyl 4-(2-methylbutan-2-yloxy)benzoate
SMILESCCC(C)(C)Oc1ccc(C(=O)OC)cc1
InChIInChI=1S/C13H18O3/c1-5-13(2,3)16-11-8-6-10(7-9-11)12(14)15-4/h6-9H,5H2,1-4H3
InChIKeyWIVIBXWHVXORRD-UHFFFAOYSA-N
MW222.28 g/mol
LogP3.04
Rot. Bonds4

About methyl 4-(2-methylbutan-2-yloxy)benzoate

methyl 4-(2-methylbutan-2-yloxy)benzoate (PubChem CID 71046237) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is methyl 4-(2-methylbutan-2-yloxy)benzoate.

Molecular Properties

Compound Namemethyl 4-(2-methylbutan-2-yloxy)benzoate
PubChem CID71046237
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Namemethyl 4-(2-methylbutan-2-yloxy)benzoate
SMILESCCC(C)(C)Oc1ccc(C(=O)OC)cc1
InChIInChI=1S/C13H18O3/c1-5-13(2,3)16-11-8-6-10(7-9-11)12(14)15-4/h6-9H,5H2,1-4H3
InChIKeyWIVIBXWHVXORRD-UHFFFAOYSA-N
XLogP3.04
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(4-phenylphenyl) 4-(2-methylbutan-2-yloxy)benzoate
CID 145451128
methyl 4-(3-hydroxy-2,3-dimethylbutan-2-yl)oxybenzoate
CID 174723756
methyl 4-amino-3-(2-methylbutan-2-yloxy)benzoate
CID 82796395
methyl 4-[4-(4-methoxycarbonylphenyl)-3,4-dimethylhexan-3-yl]benzoate
CID 139675985
1-(2-methylbutan-2-yloxy)-4-prop-1-en-2-ylbenzene
CID 22336719
methyl 4-(2-amino-2-methylpropoxy)benzoate
CID 117053561
methyl 4-(amino-fluoro-iodomethoxy)benzoate
CID 140697614
2,2-difluoro-3,4-dimethyl-3-[4-(2-methylbutan-2-yloxy)benzoyl]oxypentanoic acid
CID 164747049
methyl 4-(2-bromo-1,1-difluoroethoxy)benzoate
CID 177342628
1-(2-methylbutan-2-yloxy)-4-[(2-methylpropan-2-yl)oxy]benzene
CID 167138182
1-methyl-4-(2-methylbutan-2-yloxy)benzene
CID 572689
methyl 3-(4-cyano-3-fluorophenoxy)-5-(2-methylbutan-2-yloxy)benzoate
CID 143566165

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-methylbutan-2-yloxy)benzoate?
The IUPAC name of methyl 4-(2-methylbutan-2-yloxy)benzoate (CID 71046237) is methyl 4-(2-methylbutan-2-yloxy)benzoate.
What is the SMILES notation for methyl 4-(2-methylbutan-2-yloxy)benzoate?
The canonical SMILES for methyl 4-(2-methylbutan-2-yloxy)benzoate is CCC(C)(C)Oc1ccc(C(=O)OC)cc1.
What is the InChIKey of methyl 4-(2-methylbutan-2-yloxy)benzoate?
The InChIKey is WIVIBXWHVXORRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O3/c1-5-13(2,3)16-11-8-6-10(7-9-11)12(14)15-4/h6-9H,5H2,1-4H3.
What are the key properties of methyl 4-(2-methylbutan-2-yloxy)benzoate?
methyl 4-(2-methylbutan-2-yloxy)benzoate has a molecular weight of 222.28 g/mol, XLogP of 3.04, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-methylbutan-2-yloxy)benzoate is sourced from PubChem (CID 71046237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).