[5-(2,2-dimethylpropanoyloxy)-2-hydroxyphenyl] 2-methylbutanoate

C16H22O5 — CID 129105717

IUPAC[5-(2,2-dimethylpropanoyloxy)-2-hydroxyphenyl] 2-methylbutanoate
SMILESCCC(C)C(=O)Oc1cc(OC(=O)C(C)(C)C)ccc1O
InChIInChI=1S/C16H22O5/c1-6-10(2)14(18)21-13-9-11(7-8-12(13)17)20-15(19)16(3,4)5/h7-10,17H,6H2,1-5H3
InChIKeyWLHAQIDNUSOXPG-UHFFFAOYSA-N
MW294.35 g/mol
LogP3.30
Rot. Bonds4

About [5-(2,2-dimethylpropanoyloxy)-2-hydroxyphenyl] 2-methylbutanoate

[5-(2,2-dimethylpropanoyloxy)-2-hydroxyphenyl] 2-methylbutanoate (PubChem CID 129105717) has the molecular formula C16H22O5 and a molecular weight of 294.35 g/mol. Its IUPAC name is [5-(2,2-dimethylpropanoyloxy)-2-hydroxyphenyl] 2-methylbutanoate.

Molecular Properties

Compound Name[5-(2,2-dimethylpropanoyloxy)-2-hydroxyphenyl] 2-methylbutanoate
PubChem CID129105717
Molecular FormulaC16H22O5
Molecular Weight294.35 g/mol
Exact Mass294.15
IUPAC Name[5-(2,2-dimethylpropanoyloxy)-2-hydroxyphenyl] 2-methylbutanoate
SMILESCCC(C)C(=O)Oc1cc(OC(=O)C(C)(C)C)ccc1O
InChIInChI=1S/C16H22O5/c1-6-10(2)14(18)21-13-9-11(7-8-12(13)17)20-15(19)16(3,4)5/h7-10,17H,6H2,1-5H3
InChIKeyWLHAQIDNUSOXPG-UHFFFAOYSA-N
XLogP3.30
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [5-(2,2-dimethylpropanoyloxy)-2-hydroxyphenyl] 2-methylbutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(6-hydroxynaphthalen-2-yl) 2,2-dimethylbutanoate;(6-hydroxynaphthalen-2-yl) 2-methylbutanoate
CID 161424798
(4-hydroxyphenyl) 2-methylbutanoate
CID 14573373
(4-hydroxynaphthalen-1-yl) 2,2-dimethylbutanoate;(5-hydroxynaphthalen-1-yl) 2,2-dimethylbutanoate;(6-hydroxynaphthalen-2-yl) 2,2-dimethylbutanoate;(4-hydroxynaphthalen-1-yl) 2-methylbutanoate;(5-hydroxynaphthalen-1-yl) 2-methylbutanoate;(6-hydroxynaphthalen-2-yl) 2-methylbutanoate
CID 160736408
(3,5-dihydroxyphenyl) (2R)-2-methylbutanoate
CID 162869793
(3,5-dihydroxyphenyl) 2-methylbutanoate
CID 162869792
[5-[(1S)-2-amino-1-(2,2-dimethylpropanoyloxy)ethyl]-2-hydroxyphenyl] 2,2-dimethylpropanoate
CID 91466228
(3-acetyloxy-4-hydroxyphenyl) acetate
CID 54508975
[4-[(2S)-2-amino-3-[(2S)-3-(2,2-dimethylpropanoyloxy)butan-2-yl]oxy-3-oxopropyl]-2-(2-methylbutanoyloxy)phenyl] 2-methylbutanoate
CID 66951011
(2,5-dihydroxyphenyl) (2S)-2-aminopropanoate
CID 90946685
(3,4,5-trimethoxyphenyl) 2-methylbutanoate
CID 91873545
[4-bromo-2-(2-methylbutanoyloxy)phenyl] 2-methylbutanoate
CID 159340943
(2,4-dimethylphenyl) 2-methylbutanoate
CID 20826576

Frequently Asked Questions

What is the IUPAC name of [5-(2,2-dimethylpropanoyloxy)-2-hydroxyphenyl] 2-methylbutanoate?
The IUPAC name of [5-(2,2-dimethylpropanoyloxy)-2-hydroxyphenyl] 2-methylbutanoate (CID 129105717) is [5-(2,2-dimethylpropanoyloxy)-2-hydroxyphenyl] 2-methylbutanoate.
What is the SMILES notation for [5-(2,2-dimethylpropanoyloxy)-2-hydroxyphenyl] 2-methylbutanoate?
The canonical SMILES for [5-(2,2-dimethylpropanoyloxy)-2-hydroxyphenyl] 2-methylbutanoate is CCC(C)C(=O)Oc1cc(OC(=O)C(C)(C)C)ccc1O.
What is the InChIKey of [5-(2,2-dimethylpropanoyloxy)-2-hydroxyphenyl] 2-methylbutanoate?
The InChIKey is WLHAQIDNUSOXPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O5/c1-6-10(2)14(18)21-13-9-11(7-8-12(13)17)20-15(19)16(3,4)5/h7-10,17H,6H2,1-5H3.
What are the key properties of [5-(2,2-dimethylpropanoyloxy)-2-hydroxyphenyl] 2-methylbutanoate?
[5-(2,2-dimethylpropanoyloxy)-2-hydroxyphenyl] 2-methylbutanoate has a molecular weight of 294.35 g/mol, XLogP of 3.30, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2,2-dimethylpropanoyloxy)-2-hydroxyphenyl] 2-methylbutanoate is sourced from PubChem (CID 129105717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).