(4-methylphenyl) 2-methylpropanoate

C11H14O2 — CID 7685

IUPAC(4-methylphenyl) 2-methylpropanoate
SMILESCc1ccc(OC(=O)C(C)C)cc1
InChIInChI=1S/C11H14O2/c1-8(2)11(12)13-10-6-4-9(3)5-7-10/h4-8H,1-3H3
InChIKeyUPPSFGGDKACIKP-UHFFFAOYSA-N
MW178.23 g/mol
LogP2.56
Rot. Bonds2

About (4-methylphenyl) 2-methylpropanoate

(4-methylphenyl) 2-methylpropanoate (PubChem CID 7685) has the molecular formula C11H14O2 and a molecular weight of 178.23 g/mol. Its IUPAC name is (4-methylphenyl) 2-methylpropanoate.

Molecular Properties

Compound Name(4-methylphenyl) 2-methylpropanoate
PubChem CID7685
Molecular FormulaC11H14O2
Molecular Weight178.23 g/mol
Exact Mass178.10
IUPAC Name(4-methylphenyl) 2-methylpropanoate
SMILESCc1ccc(OC(=O)C(C)C)cc1
InChIInChI=1S/C11H14O2/c1-8(2)11(12)13-10-6-4-9(3)5-7-10/h4-8H,1-3H3
InChIKeyUPPSFGGDKACIKP-UHFFFAOYSA-N
XLogP2.56
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.23
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl) 2-methylpropanoate?
The IUPAC name of (4-methylphenyl) 2-methylpropanoate (CID 7685) is (4-methylphenyl) 2-methylpropanoate.
What is the SMILES notation for (4-methylphenyl) 2-methylpropanoate?
The canonical SMILES for (4-methylphenyl) 2-methylpropanoate is Cc1ccc(OC(=O)C(C)C)cc1.
What is the InChIKey of (4-methylphenyl) 2-methylpropanoate?
The InChIKey is UPPSFGGDKACIKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O2/c1-8(2)11(12)13-10-6-4-9(3)5-7-10/h4-8H,1-3H3.
What are the key properties of (4-methylphenyl) 2-methylpropanoate?
(4-methylphenyl) 2-methylpropanoate has a molecular weight of 178.23 g/mol, XLogP of 2.56, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl) 2-methylpropanoate is sourced from PubChem (CID 7685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).