[2-(4-hydroxy-2-methylbutan-2-yl)phenyl] acetate

C13H18O3 — CID 122589207

IUPAC[2-(4-hydroxy-2-methylbutan-2-yl)phenyl] acetate
SMILESCC(=O)Oc1ccccc1C(C)(C)CCO
InChIInChI=1S/C13H18O3/c1-10(15)16-12-7-5-4-6-11(12)13(2,3)8-9-14/h4-7,14H,8-9H2,1-3H3
InChIKeyJMDYIBBILJRMOF-UHFFFAOYSA-N
MW222.28 g/mol
LogP2.27
Rot. Bonds4

About [2-(4-hydroxy-2-methylbutan-2-yl)phenyl] acetate

[2-(4-hydroxy-2-methylbutan-2-yl)phenyl] acetate (PubChem CID 122589207) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is [2-(4-hydroxy-2-methylbutan-2-yl)phenyl] acetate.

Molecular Properties

Compound Name[2-(4-hydroxy-2-methylbutan-2-yl)phenyl] acetate
PubChem CID122589207
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Name[2-(4-hydroxy-2-methylbutan-2-yl)phenyl] acetate
SMILESCC(=O)Oc1ccccc1C(C)(C)CCO
InChIInChI=1S/C13H18O3/c1-10(15)16-12-7-5-4-6-11(12)13(2,3)8-9-14/h4-7,14H,8-9H2,1-3H3
InChIKeyJMDYIBBILJRMOF-UHFFFAOYSA-N
XLogP2.27
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(2-acetyloxyphenyl)-3-methylbutanethioate
CID 140866918
sodium 3-(2-acetyloxyphenyl)-3-methylbutanethioate
CID 158153918
CID 123184057
CID 123184057
[2-(4,4,4-trifluoro-2-hydroxybutan-2-yl)phenyl] acetate
CID 156765059
(2-acetyloxyphenyl) 3,3-dimethylbutanoate
CID 90024307
[2-(2-hydroxyacetyl)phenyl] acetate
CID 101117820
[2-(2,2-dimethylpropyl)phenyl] acetate
CID 167209036
[2-(4,4,5,5,6,6,7,7,8,8,8-undecafluoro-2-hydroxyoctan-2-yl)phenyl] acetate
CID 156763423
3-(4-methoxynaphthalen-1-yl)-3-methylbutan-1-ol
CID 79837338
4-(2-ethoxyphenyl)-4-methylpentan-2-one
CID 64717616
[2-(2-aminoacetyl)phenyl] acetate
CID 129189924
[2-(2,4,4-trimethylpentan-2-yl)phenyl] 2-hydroxybenzoate
CID 18984257

Frequently Asked Questions

What is the IUPAC name of [2-(4-hydroxy-2-methylbutan-2-yl)phenyl] acetate?
The IUPAC name of [2-(4-hydroxy-2-methylbutan-2-yl)phenyl] acetate (CID 122589207) is [2-(4-hydroxy-2-methylbutan-2-yl)phenyl] acetate.
What is the SMILES notation for [2-(4-hydroxy-2-methylbutan-2-yl)phenyl] acetate?
The canonical SMILES for [2-(4-hydroxy-2-methylbutan-2-yl)phenyl] acetate is CC(=O)Oc1ccccc1C(C)(C)CCO.
What is the InChIKey of [2-(4-hydroxy-2-methylbutan-2-yl)phenyl] acetate?
The InChIKey is JMDYIBBILJRMOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O3/c1-10(15)16-12-7-5-4-6-11(12)13(2,3)8-9-14/h4-7,14H,8-9H2,1-3H3.
What are the key properties of [2-(4-hydroxy-2-methylbutan-2-yl)phenyl] acetate?
[2-(4-hydroxy-2-methylbutan-2-yl)phenyl] acetate has a molecular weight of 222.28 g/mol, XLogP of 2.27, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-hydroxy-2-methylbutan-2-yl)phenyl] acetate is sourced from PubChem (CID 122589207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).