2-methylbutan-2-yl 4-acetyloxy-2-hydroxybenzoate

C14H18O5 — CID 175187817

IUPAC2-methylbutan-2-yl 4-acetyloxy-2-hydroxybenzoate
SMILESCCC(C)(C)OC(=O)c1ccc(OC(C)=O)cc1O
InChIInChI=1S/C14H18O5/c1-5-14(3,4)19-13(17)11-7-6-10(8-12(11)16)18-9(2)15/h6-8,16H,5H2,1-4H3
InChIKeyPYUQLRZRADDRDM-UHFFFAOYSA-N
MW266.29 g/mol
LogP2.66
Rot. Bonds4

About 2-methylbutan-2-yl 4-acetyloxy-2-hydroxybenzoate

2-methylbutan-2-yl 4-acetyloxy-2-hydroxybenzoate (PubChem CID 175187817) has the molecular formula C14H18O5 and a molecular weight of 266.29 g/mol. Its IUPAC name is 2-methylbutan-2-yl 4-acetyloxy-2-hydroxybenzoate.

Molecular Properties

Compound Name2-methylbutan-2-yl 4-acetyloxy-2-hydroxybenzoate
PubChem CID175187817
Molecular FormulaC14H18O5
Molecular Weight266.29 g/mol
Exact Mass266.12
IUPAC Name2-methylbutan-2-yl 4-acetyloxy-2-hydroxybenzoate
SMILESCCC(C)(C)OC(=O)c1ccc(OC(C)=O)cc1O
InChIInChI=1S/C14H18O5/c1-5-14(3,4)19-13(17)11-7-6-10(8-12(11)16)18-9(2)15/h6-8,16H,5H2,1-4H3
InChIKeyPYUQLRZRADDRDM-UHFFFAOYSA-N
XLogP2.66
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.29
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-methylbutan-2-yl 2-hydroxy-4-(2-methylbutan-2-yloxy)benzoate
CID 138660139
tert-butyl 5-acetyloxy-2-(hydroxymethyl)benzoate
CID 67575120
(4-chloro-3-hydroxyphenyl) acetate
CID 11052361
(4-hydroxy-3-propylphenyl) acetate
CID 151790700
2-(4-acetyloxy-2-hydroxyphenyl)-2-acetyloxyiminoacetic acid
CID 139796632
(4-acetyloxyphenyl) 2,2-dimethylbutanoate
CID 89117927
[3-acetyloxy-4-(2,4-diacetyloxybenzoyl)phenyl] acetate
CID 86176236
(3-acetyloxy-4-hydroxyphenyl) acetate
CID 54508975
ethane;2-methylbutan-2-yl 4-(aminomethyl)-2-methylbenzoate;molecular hydrogen
CID 143346324
(4-ethenyl-3-hydroxyphenyl) acetate
CID 130034523
(4-acetyloxyphenyl) acetate;ethanamine
CID 160806185
[3-acetyloxy-4-(2,4-dihydroxybenzenecarboximidoyl)phenyl] acetate;hydrochloride
CID 137187105

Frequently Asked Questions

What is the IUPAC name of 2-methylbutan-2-yl 4-acetyloxy-2-hydroxybenzoate?
The IUPAC name of 2-methylbutan-2-yl 4-acetyloxy-2-hydroxybenzoate (CID 175187817) is 2-methylbutan-2-yl 4-acetyloxy-2-hydroxybenzoate.
What is the SMILES notation for 2-methylbutan-2-yl 4-acetyloxy-2-hydroxybenzoate?
The canonical SMILES for 2-methylbutan-2-yl 4-acetyloxy-2-hydroxybenzoate is CCC(C)(C)OC(=O)c1ccc(OC(C)=O)cc1O.
What is the InChIKey of 2-methylbutan-2-yl 4-acetyloxy-2-hydroxybenzoate?
The InChIKey is PYUQLRZRADDRDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O5/c1-5-14(3,4)19-13(17)11-7-6-10(8-12(11)16)18-9(2)15/h6-8,16H,5H2,1-4H3.
What are the key properties of 2-methylbutan-2-yl 4-acetyloxy-2-hydroxybenzoate?
2-methylbutan-2-yl 4-acetyloxy-2-hydroxybenzoate has a molecular weight of 266.29 g/mol, XLogP of 2.66, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylbutan-2-yl 4-acetyloxy-2-hydroxybenzoate is sourced from PubChem (CID 175187817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).