acetyl 2-(4-propan-2-ylphenoxy)acetate

C13H16O4 — CID 87594252

IUPACacetyl 2-(4-propan-2-ylphenoxy)acetate
SMILESCC(=O)OC(=O)COc1ccc(C(C)C)cc1
InChIInChI=1S/C13H16O4/c1-9(2)11-4-6-12(7-5-11)16-8-13(15)17-10(3)14/h4-7,9H,8H2,1-3H3
InChIKeyRMUUTBDAZZZLCA-UHFFFAOYSA-N
MW236.27 g/mol
LogP2.28
Rot. Bonds4

About acetyl 2-(4-propan-2-ylphenoxy)acetate

acetyl 2-(4-propan-2-ylphenoxy)acetate (PubChem CID 87594252) has the molecular formula C13H16O4 and a molecular weight of 236.27 g/mol. Its IUPAC name is acetyl 2-(4-propan-2-ylphenoxy)acetate.

Molecular Properties

Compound Nameacetyl 2-(4-propan-2-ylphenoxy)acetate
PubChem CID87594252
Molecular FormulaC13H16O4
Molecular Weight236.27 g/mol
Exact Mass236.10
IUPAC Nameacetyl 2-(4-propan-2-ylphenoxy)acetate
SMILESCC(=O)OC(=O)COc1ccc(C(C)C)cc1
InChIInChI=1S/C13H16O4/c1-9(2)11-4-6-12(7-5-11)16-8-13(15)17-10(3)14/h4-7,9H,8H2,1-3H3
InChIKeyRMUUTBDAZZZLCA-UHFFFAOYSA-N
XLogP2.28
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-(4-propan-2-ylphenoxy)acetohydrazide
CID 968935
methyl 2-[4-(1-hydroxyethyl)phenoxy]acetate
CID 43503745
(4-chloro-2-methylphenyl) 2-(4-propan-2-ylphenoxy)acetate
CID 720827
acetyl 2-(3,4-diacetyloxyphenoxy)acetate
CID 91301037
1-(5-chlorothiophen-2-yl)-2-(4-propan-2-ylphenoxy)ethanone
CID 43411964
2-(4-propan-2-ylphenoxy)ethanethioamide
CID 7745462
1-N',9-N'-bis[2-(4-propan-2-ylphenoxy)acetyl]nonanedihydrazide
CID 4506492
2-[[2-(4-propan-2-ylphenoxy)acetyl]amino]acetic acid
CID 9157069
2-(4-propan-2-ylphenoxy)propanoic acid
CID 3252680
[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] 2-(4-propan-2-ylphenoxy)acetate
CID 8598408
3-(4-propan-2-ylphenoxy)propanoic acid
CID 16777434
N-(4-hydroxybutan-2-yl)-2-(4-propan-2-ylphenoxy)acetamide
CID 81042144

Frequently Asked Questions

What is the IUPAC name of acetyl 2-(4-propan-2-ylphenoxy)acetate?
The IUPAC name of acetyl 2-(4-propan-2-ylphenoxy)acetate (CID 87594252) is acetyl 2-(4-propan-2-ylphenoxy)acetate.
What is the SMILES notation for acetyl 2-(4-propan-2-ylphenoxy)acetate?
The canonical SMILES for acetyl 2-(4-propan-2-ylphenoxy)acetate is CC(=O)OC(=O)COc1ccc(C(C)C)cc1.
What is the InChIKey of acetyl 2-(4-propan-2-ylphenoxy)acetate?
The InChIKey is RMUUTBDAZZZLCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O4/c1-9(2)11-4-6-12(7-5-11)16-8-13(15)17-10(3)14/h4-7,9H,8H2,1-3H3.
What are the key properties of acetyl 2-(4-propan-2-ylphenoxy)acetate?
acetyl 2-(4-propan-2-ylphenoxy)acetate has a molecular weight of 236.27 g/mol, XLogP of 2.28, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetyl 2-(4-propan-2-ylphenoxy)acetate is sourced from PubChem (CID 87594252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).