methyl 4-tert-butyl-3-propan-2-ylbenzoate

C15H22O2 — CID 59300556

IUPACmethyl 4-tert-butyl-3-propan-2-ylbenzoate
SMILESCOC(=O)c1ccc(C(C)(C)C)c(C(C)C)c1
InChIInChI=1S/C15H22O2/c1-10(2)12-9-11(14(16)17-6)7-8-13(12)15(3,4)5/h7-10H,1-6H3
InChIKeyFLUMXLBODOTLPK-UHFFFAOYSA-N
MW234.34 g/mol
LogP3.89
Rot. Bonds2

About methyl 4-tert-butyl-3-propan-2-ylbenzoate

methyl 4-tert-butyl-3-propan-2-ylbenzoate (PubChem CID 59300556) has the molecular formula C15H22O2 and a molecular weight of 234.34 g/mol. Its IUPAC name is methyl 4-tert-butyl-3-propan-2-ylbenzoate.

Molecular Properties

Compound Namemethyl 4-tert-butyl-3-propan-2-ylbenzoate
PubChem CID59300556
Molecular FormulaC15H22O2
Molecular Weight234.34 g/mol
Exact Mass234.16
IUPAC Namemethyl 4-tert-butyl-3-propan-2-ylbenzoate
SMILESCOC(=O)c1ccc(C(C)(C)C)c(C(C)C)c1
InChIInChI=1S/C15H22O2/c1-10(2)12-9-11(14(16)17-6)7-8-13(12)15(3,4)5/h7-10H,1-6H3
InChIKeyFLUMXLBODOTLPK-UHFFFAOYSA-N
XLogP3.89
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.34
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

methyl 3,4-ditert-butylbenzoate
CID 14173309
methyl 4-iodo-3-propan-2-ylbenzoate
CID 134691911
methyl 4-ethoxy-3-propan-2-ylbenzoate
CID 82554090
methyl 3-tert-butyl-4-hydroperoxybenzoate
CID 143859954
methyl 3,4,5-tri(propan-2-yl)benzoate
CID 166806924
methyl 3-acetamido-4-propan-2-ylbenzoate
CID 100666592
methyl 2,4,6-tritert-butylbenzoate
CID 5059268
methyl 3-(3-tert-butyl-4-hydroxy-5-propan-2-ylphenyl)-3-oxopropanoate
CID 123907689
methyl 3-tert-butyl-4-formamidobenzoate
CID 168652003
methyl 4-(3,5-ditert-butyl-4-hydroxybenzoyl)benzoate
CID 14096576
methyl 3-methyl-4-(2-propan-2-ylphenyl)benzoate
CID 24766142
methyl 4-[2,5-di(propan-2-yl)benzoyl]benzoate
CID 71377628

Frequently Asked Questions

What is the IUPAC name of methyl 4-tert-butyl-3-propan-2-ylbenzoate?
The IUPAC name of methyl 4-tert-butyl-3-propan-2-ylbenzoate (CID 59300556) is methyl 4-tert-butyl-3-propan-2-ylbenzoate.
What is the SMILES notation for methyl 4-tert-butyl-3-propan-2-ylbenzoate?
The canonical SMILES for methyl 4-tert-butyl-3-propan-2-ylbenzoate is COC(=O)c1ccc(C(C)(C)C)c(C(C)C)c1.
What is the InChIKey of methyl 4-tert-butyl-3-propan-2-ylbenzoate?
The InChIKey is FLUMXLBODOTLPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O2/c1-10(2)12-9-11(14(16)17-6)7-8-13(12)15(3,4)5/h7-10H,1-6H3.
What are the key properties of methyl 4-tert-butyl-3-propan-2-ylbenzoate?
methyl 4-tert-butyl-3-propan-2-ylbenzoate has a molecular weight of 234.34 g/mol, XLogP of 3.89, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-tert-butyl-3-propan-2-ylbenzoate is sourced from PubChem (CID 59300556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).