[4-(2-hydroxypropan-2-yl)phenyl] 2,2-dimethylbutanoate

C15H22O3 — CID 123232470

IUPAC[4-(2-hydroxypropan-2-yl)phenyl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)Oc1ccc(C(C)(C)O)cc1
InChIInChI=1S/C15H22O3/c1-6-14(2,3)13(16)18-12-9-7-11(8-10-12)15(4,5)17/h7-10,17H,6H2,1-5H3
InChIKeyHZHCTYCQBQDGDQ-UHFFFAOYSA-N
MW250.34 g/mol
LogP3.26
Rot. Bonds4

About [4-(2-hydroxypropan-2-yl)phenyl] 2,2-dimethylbutanoate

[4-(2-hydroxypropan-2-yl)phenyl] 2,2-dimethylbutanoate (PubChem CID 123232470) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is [4-(2-hydroxypropan-2-yl)phenyl] 2,2-dimethylbutanoate.

Molecular Properties

Compound Name[4-(2-hydroxypropan-2-yl)phenyl] 2,2-dimethylbutanoate
PubChem CID123232470
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Name[4-(2-hydroxypropan-2-yl)phenyl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)Oc1ccc(C(C)(C)O)cc1
InChIInChI=1S/C15H22O3/c1-6-14(2,3)13(16)18-12-9-7-11(8-10-12)15(4,5)17/h7-10,17H,6H2,1-5H3
InChIKeyHZHCTYCQBQDGDQ-UHFFFAOYSA-N
XLogP3.26
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 53.26
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

(4-acetyloxyphenyl) 2,2-dimethylbutanoate
CID 89117927
[4-[(2-methylpropan-2-yl)oxy]phenyl] 2,2-dimethylbutanoate
CID 59935186
(4-methylsulfonyloxyphenyl) 2,2-dimethylbutanoate
CID 118346151
tert-butyl 4-(2,2-dimethylbutanoyloxy)benzoate
CID 20771677
[4-[2-[4-(3-methylhexan-3-yloxy)phenyl]propan-2-yl]phenyl] 2,2-dimethylbutanoate
CID 138525295
(3,5-ditert-butylphenyl) 2,2-dimethylbutanoate
CID 90306744
[4-[hydroxy-(4-methylphenyl)methyl]phenyl] 2,2-dimethylbutanoate
CID 130261506
(3-chlorophenyl) 2,2-dimethylbutanoate
CID 174788639
4-butan-2-ylphenol;(4-hydroxyphenyl) 2,2-dimethylbutanoate
CID 162034516
[4-(1,4-oxathian-4-ium-4-yl)phenyl] 2,2-dimethylbutanoate
CID 140775113
[4-(2,2-dimethylbutanoyloxy)phenyl] 3,4-dihydroxybenzoate
CID 158030228
2-(dimethylamino)ethyl 2,2-dimethylbutanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate
CID 160765535

Frequently Asked Questions

What is the IUPAC name of [4-(2-hydroxypropan-2-yl)phenyl] 2,2-dimethylbutanoate?
The IUPAC name of [4-(2-hydroxypropan-2-yl)phenyl] 2,2-dimethylbutanoate (CID 123232470) is [4-(2-hydroxypropan-2-yl)phenyl] 2,2-dimethylbutanoate.
What is the SMILES notation for [4-(2-hydroxypropan-2-yl)phenyl] 2,2-dimethylbutanoate?
The canonical SMILES for [4-(2-hydroxypropan-2-yl)phenyl] 2,2-dimethylbutanoate is CCC(C)(C)C(=O)Oc1ccc(C(C)(C)O)cc1.
What is the InChIKey of [4-(2-hydroxypropan-2-yl)phenyl] 2,2-dimethylbutanoate?
The InChIKey is HZHCTYCQBQDGDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O3/c1-6-14(2,3)13(16)18-12-9-7-11(8-10-12)15(4,5)17/h7-10,17H,6H2,1-5H3.
What are the key properties of [4-(2-hydroxypropan-2-yl)phenyl] 2,2-dimethylbutanoate?
[4-(2-hydroxypropan-2-yl)phenyl] 2,2-dimethylbutanoate has a molecular weight of 250.34 g/mol, XLogP of 3.26, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-hydroxypropan-2-yl)phenyl] 2,2-dimethylbutanoate is sourced from PubChem (CID 123232470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).