(2-acetyloxyphenyl) 3,3-dimethylbutanoate

C14H18O4 — CID 90024307

IUPAC(2-acetyloxyphenyl) 3,3-dimethylbutanoate
SMILESCC(=O)Oc1ccccc1OC(=O)CC(C)(C)C
InChIInChI=1S/C14H18O4/c1-10(15)17-11-7-5-6-8-12(11)18-13(16)9-14(2,3)4/h5-8H,9H2,1-4H3
InChIKeyHKCABWKCUFBTAJ-UHFFFAOYSA-N
MW250.29 g/mol
LogP2.95
Rot. Bonds3

About (2-acetyloxyphenyl) 3,3-dimethylbutanoate

(2-acetyloxyphenyl) 3,3-dimethylbutanoate (PubChem CID 90024307) has the molecular formula C14H18O4 and a molecular weight of 250.29 g/mol. Its IUPAC name is (2-acetyloxyphenyl) 3,3-dimethylbutanoate.

Molecular Properties

Compound Name(2-acetyloxyphenyl) 3,3-dimethylbutanoate
PubChem CID90024307
Molecular FormulaC14H18O4
Molecular Weight250.29 g/mol
Exact Mass250.12
IUPAC Name(2-acetyloxyphenyl) 3,3-dimethylbutanoate
SMILESCC(=O)Oc1ccccc1OC(=O)CC(C)(C)C
InChIInChI=1S/C14H18O4/c1-10(15)17-11-7-5-6-8-12(11)18-13(16)9-14(2,3)4/h5-8H,9H2,1-4H3
InChIKeyHKCABWKCUFBTAJ-UHFFFAOYSA-N
XLogP2.95
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
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

(2-methylphenyl) 3,3-dimethylbutanoate
CID 78776850
[2-(2,2-dimethylpropyl)phenyl] acetate
CID 167209036
[2-[2-(tert-butylamino)-1-hydroxyethyl]phenyl] 3,3-dimethylbutanoate;hydrochloride
CID 70463616
3-(2-acetyloxyphenyl)-3-methylbutanethioate
CID 140866918
(2-acetyloxyphenyl) 2-(2,6-dihydroxyphenyl)acetate
CID 141429997
[2-(2-acetyloxyacetyl)oxyphenyl] 2-acetyloxyacetate
CID 91701441
[2-(4-hydroxy-2-methylbutan-2-yl)phenyl] acetate
CID 122589207
(2-acetyloxyphenyl) 5-methylhexanoate
CID 90024493
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) 2-propylhexanoate
CID 90025375

Frequently Asked Questions

What is the IUPAC name of (2-acetyloxyphenyl) 3,3-dimethylbutanoate?
The IUPAC name of (2-acetyloxyphenyl) 3,3-dimethylbutanoate (CID 90024307) is (2-acetyloxyphenyl) 3,3-dimethylbutanoate.
What is the SMILES notation for (2-acetyloxyphenyl) 3,3-dimethylbutanoate?
The canonical SMILES for (2-acetyloxyphenyl) 3,3-dimethylbutanoate is CC(=O)Oc1ccccc1OC(=O)CC(C)(C)C.
What is the InChIKey of (2-acetyloxyphenyl) 3,3-dimethylbutanoate?
The InChIKey is HKCABWKCUFBTAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O4/c1-10(15)17-11-7-5-6-8-12(11)18-13(16)9-14(2,3)4/h5-8H,9H2,1-4H3.
What are the key properties of (2-acetyloxyphenyl) 3,3-dimethylbutanoate?
(2-acetyloxyphenyl) 3,3-dimethylbutanoate has a molecular weight of 250.29 g/mol, XLogP of 2.95, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-acetyloxyphenyl) 3,3-dimethylbutanoate is sourced from PubChem (CID 90024307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).