(2,6-diethyl-4-methylphenyl) acetate

C13H18O2 — CID 68505166

IUPAC(2,6-diethyl-4-methylphenyl) acetate
SMILESCCc1cc(C)cc(CC)c1OC(C)=O
InChIInChI=1S/C13H18O2/c1-5-11-7-9(3)8-12(6-2)13(11)15-10(4)14/h7-8H,5-6H2,1-4H3
InChIKeyWKXMEBIHMSFYNK-UHFFFAOYSA-N
MW206.28 g/mol
LogP3.05
Rot. Bonds3

About (2,6-diethyl-4-methylphenyl) acetate

(2,6-diethyl-4-methylphenyl) acetate (PubChem CID 68505166) has the molecular formula C13H18O2 and a molecular weight of 206.28 g/mol. Its IUPAC name is (2,6-diethyl-4-methylphenyl) acetate.

Molecular Properties

Compound Name(2,6-diethyl-4-methylphenyl) acetate
PubChem CID68505166
Molecular FormulaC13H18O2
Molecular Weight206.28 g/mol
Exact Mass206.13
IUPAC Name(2,6-diethyl-4-methylphenyl) acetate
SMILESCCc1cc(C)cc(CC)c1OC(C)=O
InChIInChI=1S/C13H18O2/c1-5-11-7-9(3)8-12(6-2)13(11)15-10(4)14/h7-8H,5-6H2,1-4H3
InChIKeyWKXMEBIHMSFYNK-UHFFFAOYSA-N
XLogP3.05
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.28
LogP ≤ 53.05
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 (2,6-diethyl-4-methylphenyl) acetate?
The IUPAC name of (2,6-diethyl-4-methylphenyl) acetate (CID 68505166) is (2,6-diethyl-4-methylphenyl) acetate.
What is the SMILES notation for (2,6-diethyl-4-methylphenyl) acetate?
The canonical SMILES for (2,6-diethyl-4-methylphenyl) acetate is CCc1cc(C)cc(CC)c1OC(C)=O.
What is the InChIKey of (2,6-diethyl-4-methylphenyl) acetate?
The InChIKey is WKXMEBIHMSFYNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O2/c1-5-11-7-9(3)8-12(6-2)13(11)15-10(4)14/h7-8H,5-6H2,1-4H3.
What are the key properties of (2,6-diethyl-4-methylphenyl) acetate?
(2,6-diethyl-4-methylphenyl) acetate has a molecular weight of 206.28 g/mol, XLogP of 3.05, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-diethyl-4-methylphenyl) acetate is sourced from PubChem (CID 68505166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).