methyl 2-(2-cyclobutylphenyl)-3-methylbutanoate

C16H22O2 — CID 114605730

IUPACmethyl 2-(2-cyclobutylphenyl)-3-methylbutanoate
SMILESCOC(=O)C(c1ccccc1C1CCC1)C(C)C
InChIInChI=1S/C16H22O2/c1-11(2)15(16(17)18-3)14-10-5-4-9-13(14)12-7-6-8-12/h4-5,9-12,15H,6-8H2,1-3H3
InChIKeyCPTJPFLUVKSOPG-UHFFFAOYSA-N
MW246.35 g/mol
LogP3.87
Rot. Bonds4

About methyl 2-(2-cyclobutylphenyl)-3-methylbutanoate

methyl 2-(2-cyclobutylphenyl)-3-methylbutanoate (PubChem CID 114605730) has the molecular formula C16H22O2 and a molecular weight of 246.35 g/mol. Its IUPAC name is methyl 2-(2-cyclobutylphenyl)-3-methylbutanoate.

Molecular Properties

Compound Namemethyl 2-(2-cyclobutylphenyl)-3-methylbutanoate
PubChem CID114605730
Molecular FormulaC16H22O2
Molecular Weight246.35 g/mol
Exact Mass246.16
IUPAC Namemethyl 2-(2-cyclobutylphenyl)-3-methylbutanoate
SMILESCOC(=O)C(c1ccccc1C1CCC1)C(C)C
InChIInChI=1S/C16H22O2/c1-11(2)15(16(17)18-3)14-10-5-4-9-13(14)12-7-6-8-12/h4-5,9-12,15H,6-8H2,1-3H3
InChIKeyCPTJPFLUVKSOPG-UHFFFAOYSA-N
XLogP3.87
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-cyclobutylphenyl)-3-methylbutanoate?
The IUPAC name of methyl 2-(2-cyclobutylphenyl)-3-methylbutanoate (CID 114605730) is methyl 2-(2-cyclobutylphenyl)-3-methylbutanoate.
What is the SMILES notation for methyl 2-(2-cyclobutylphenyl)-3-methylbutanoate?
The canonical SMILES for methyl 2-(2-cyclobutylphenyl)-3-methylbutanoate is COC(=O)C(c1ccccc1C1CCC1)C(C)C.
What is the InChIKey of methyl 2-(2-cyclobutylphenyl)-3-methylbutanoate?
The InChIKey is CPTJPFLUVKSOPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O2/c1-11(2)15(16(17)18-3)14-10-5-4-9-13(14)12-7-6-8-12/h4-5,9-12,15H,6-8H2,1-3H3.
What are the key properties of methyl 2-(2-cyclobutylphenyl)-3-methylbutanoate?
methyl 2-(2-cyclobutylphenyl)-3-methylbutanoate has a molecular weight of 246.35 g/mol, XLogP of 3.87, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-cyclobutylphenyl)-3-methylbutanoate is sourced from PubChem (CID 114605730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).