[2,6-di(propan-2-yl)phenyl] acetate

C14H20O2 — CID 596091

IUPAC[2,6-di(propan-2-yl)phenyl] acetate
SMILESCC(=O)Oc1c(C(C)C)cccc1C(C)C
InChIInChI=1S/C14H20O2/c1-9(2)12-7-6-8-13(10(3)4)14(12)16-11(5)15/h6-10H,1-5H3
InChIKeyUVYYQAXNOURFPH-UHFFFAOYSA-N
MW220.31 g/mol
LogP3.86
Rot. Bonds3

About [2,6-di(propan-2-yl)phenyl] acetate

[2,6-di(propan-2-yl)phenyl] acetate (PubChem CID 596091) has the molecular formula C14H20O2 and a molecular weight of 220.31 g/mol. Its IUPAC name is [2,6-di(propan-2-yl)phenyl] acetate.

Molecular Properties

Compound Name[2,6-di(propan-2-yl)phenyl] acetate
PubChem CID596091
Molecular FormulaC14H20O2
Molecular Weight220.31 g/mol
Exact Mass220.15
IUPAC Name[2,6-di(propan-2-yl)phenyl] acetate
SMILESCC(=O)Oc1c(C(C)C)cccc1C(C)C
InChIInChI=1S/C14H20O2/c1-9(2)12-7-6-8-13(10(3)4)14(12)16-11(5)15/h6-10H,1-5H3
InChIKeyUVYYQAXNOURFPH-UHFFFAOYSA-N
XLogP3.86
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.31
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [2,6-di(propan-2-yl)phenyl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2,6-di(propan-2-yl)phenyl] acetate?
The IUPAC name of [2,6-di(propan-2-yl)phenyl] acetate (CID 596091) is [2,6-di(propan-2-yl)phenyl] acetate.
What is the SMILES notation for [2,6-di(propan-2-yl)phenyl] acetate?
The canonical SMILES for [2,6-di(propan-2-yl)phenyl] acetate is CC(=O)Oc1c(C(C)C)cccc1C(C)C.
What is the InChIKey of [2,6-di(propan-2-yl)phenyl] acetate?
The InChIKey is UVYYQAXNOURFPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O2/c1-9(2)12-7-6-8-13(10(3)4)14(12)16-11(5)15/h6-10H,1-5H3.
What are the key properties of [2,6-di(propan-2-yl)phenyl] acetate?
[2,6-di(propan-2-yl)phenyl] acetate has a molecular weight of 220.31 g/mol, XLogP of 3.86, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2,6-di(propan-2-yl)phenyl] acetate is sourced from PubChem (CID 596091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).