(4-acetyloxyphenyl) 2,2-dimethylbutanoate

C14H18O4 — CID 89117927

IUPAC(4-acetyloxyphenyl) 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)Oc1ccc(OC(C)=O)cc1
InChIInChI=1S/C14H18O4/c1-5-14(3,4)13(16)18-12-8-6-11(7-9-12)17-10(2)15/h6-9H,5H2,1-4H3
InChIKeyVMHQMKQXBKKTCT-UHFFFAOYSA-N
MW250.29 g/mol
LogP2.95
Rot. Bonds4

About (4-acetyloxyphenyl) 2,2-dimethylbutanoate

(4-acetyloxyphenyl) 2,2-dimethylbutanoate (PubChem CID 89117927) has the molecular formula C14H18O4 and a molecular weight of 250.29 g/mol. Its IUPAC name is (4-acetyloxyphenyl) 2,2-dimethylbutanoate.

Molecular Properties

Compound Name(4-acetyloxyphenyl) 2,2-dimethylbutanoate
PubChem CID89117927
Molecular FormulaC14H18O4
Molecular Weight250.29 g/mol
Exact Mass250.12
IUPAC Name(4-acetyloxyphenyl) 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)Oc1ccc(OC(C)=O)cc1
InChIInChI=1S/C14H18O4/c1-5-14(3,4)13(16)18-12-8-6-11(7-9-12)17-10(2)15/h6-9H,5H2,1-4H3
InChIKeyVMHQMKQXBKKTCT-UHFFFAOYSA-N
XLogP2.95
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.29
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-[(2-methylpropan-2-yl)oxy]phenyl] 2,2-dimethylbutanoate
CID 59935186
[4-(2-hydroxypropan-2-yl)phenyl] 2,2-dimethylbutanoate
CID 123232470
(4-methylsulfonyloxyphenyl) 2,2-dimethylbutanoate
CID 118346151
tert-butyl 4-(2,2-dimethylbutanoyloxy)benzoate
CID 20771677
[4-[hydroxy-(4-methylphenyl)methyl]phenyl] 2,2-dimethylbutanoate
CID 130261506
(4-acetyloxyphenyl) acetate;ethanamine
CID 160806185
(3,6,7,10,11-pentaacetyloxytriphenylen-2-yl) 2,2-dimethylbutanoate
CID 54509493
4-butan-2-ylphenol;(4-hydroxyphenyl) 2,2-dimethylbutanoate
CID 162034516
(3,5-ditert-butylphenyl) 2,2-dimethylbutanoate
CID 90306744
[4-(1-hydroxycyclohexyl)phenyl] 2,2-dimethylbutanoate
CID 118052021
2-(dimethylamino)ethyl 2,2-dimethylbutanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate
CID 160765535
[4-(2,2-dimethylbutanoyloxy)phenyl] 3,4-dihydroxybenzoate
CID 158030228

Frequently Asked Questions

What is the IUPAC name of (4-acetyloxyphenyl) 2,2-dimethylbutanoate?
The IUPAC name of (4-acetyloxyphenyl) 2,2-dimethylbutanoate (CID 89117927) is (4-acetyloxyphenyl) 2,2-dimethylbutanoate.
What is the SMILES notation for (4-acetyloxyphenyl) 2,2-dimethylbutanoate?
The canonical SMILES for (4-acetyloxyphenyl) 2,2-dimethylbutanoate is CCC(C)(C)C(=O)Oc1ccc(OC(C)=O)cc1.
What is the InChIKey of (4-acetyloxyphenyl) 2,2-dimethylbutanoate?
The InChIKey is VMHQMKQXBKKTCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O4/c1-5-14(3,4)13(16)18-12-8-6-11(7-9-12)17-10(2)15/h6-9H,5H2,1-4H3.
What are the key properties of (4-acetyloxyphenyl) 2,2-dimethylbutanoate?
(4-acetyloxyphenyl) 2,2-dimethylbutanoate has a molecular weight of 250.29 g/mol, XLogP of 2.95, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-acetyloxyphenyl) 2,2-dimethylbutanoate is sourced from PubChem (CID 89117927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).