(3,4-dimethylphenyl) 2,2-dimethylpropanoate

C13H18O2 — CID 733885

IUPAC(3,4-dimethylphenyl) 2,2-dimethylpropanoate
SMILESCc1ccc(OC(=O)C(C)(C)C)cc1C
InChIInChI=1S/C13H18O2/c1-9-6-7-11(8-10(9)2)15-12(14)13(3,4)5/h6-8H,1-5H3
InChIKeyOIEUONABFJIQJG-UHFFFAOYSA-N
MW206.28 g/mol
LogP3.25
Rot. Bonds1

About (3,4-dimethylphenyl) 2,2-dimethylpropanoate

(3,4-dimethylphenyl) 2,2-dimethylpropanoate (PubChem CID 733885) has the molecular formula C13H18O2 and a molecular weight of 206.28 g/mol. Its IUPAC name is (3,4-dimethylphenyl) 2,2-dimethylpropanoate.

Molecular Properties

Compound Name(3,4-dimethylphenyl) 2,2-dimethylpropanoate
PubChem CID733885
Molecular FormulaC13H18O2
Molecular Weight206.28 g/mol
Exact Mass206.13
IUPAC Name(3,4-dimethylphenyl) 2,2-dimethylpropanoate
SMILESCc1ccc(OC(=O)C(C)(C)C)cc1C
InChIInChI=1S/C13H18O2/c1-9-6-7-11(8-10(9)2)15-12(14)13(3,4)5/h6-8H,1-5H3
InChIKeyOIEUONABFJIQJG-UHFFFAOYSA-N
XLogP3.25
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.28
LogP ≤ 53.25
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 (3,4-dimethylphenyl) 2,2-dimethylpropanoate?
The IUPAC name of (3,4-dimethylphenyl) 2,2-dimethylpropanoate (CID 733885) is (3,4-dimethylphenyl) 2,2-dimethylpropanoate.
What is the SMILES notation for (3,4-dimethylphenyl) 2,2-dimethylpropanoate?
The canonical SMILES for (3,4-dimethylphenyl) 2,2-dimethylpropanoate is Cc1ccc(OC(=O)C(C)(C)C)cc1C.
What is the InChIKey of (3,4-dimethylphenyl) 2,2-dimethylpropanoate?
The InChIKey is OIEUONABFJIQJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O2/c1-9-6-7-11(8-10(9)2)15-12(14)13(3,4)5/h6-8H,1-5H3.
What are the key properties of (3,4-dimethylphenyl) 2,2-dimethylpropanoate?
(3,4-dimethylphenyl) 2,2-dimethylpropanoate has a molecular weight of 206.28 g/mol, XLogP of 3.25, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dimethylphenyl) 2,2-dimethylpropanoate is sourced from PubChem (CID 733885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).