benzyl 2-methylbutanoate;(3-ethyloxetan-3-yl)methyl 2-methylbutanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate

C35H52O8 — CID 163916374

IUPACbenzyl 2-methylbutanoate;(3-ethyloxetan-3-yl)methyl 2-methylbutanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)Oc1ccc(O)cc1.CCC(C)C(=O)OCC1(CC)COC1.CCC(C)C(=O)OCc1ccccc1
InChIInChI=1S/C12H16O3.C12H16O2.C11H20O3/c1-4-12(2,3)11(14)15-10-7-5-9(13)6-8-10;1-3-10(2)12(13)14-9-11-7-5-4-6-8-11;1-4-9(3)10(12)14-8-11(5-2)6-13-7-11/h5-8,13H,4H2,1-3H3;4-8,10H,3,9H2,1-2H3;9H,4-8H2,1-3H3
InChIKeyQWPFAURAAVUWDW-UHFFFAOYSA-N
MW600.79 g/mol
LogP7.51
Rot. Bonds12

About benzyl 2-methylbutanoate;(3-ethyloxetan-3-yl)methyl 2-methylbutanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate

benzyl 2-methylbutanoate;(3-ethyloxetan-3-yl)methyl 2-methylbutanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate (PubChem CID 163916374) has the molecular formula C35H52O8 and a molecular weight of 600.79 g/mol. Its IUPAC name is benzyl 2-methylbutanoate;(3-ethyloxetan-3-yl)methyl 2-methylbutanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate.

Molecular Properties

Compound Namebenzyl 2-methylbutanoate;(3-ethyloxetan-3-yl)methyl 2-methylbutanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate
PubChem CID163916374
Molecular FormulaC35H52O8
Molecular Weight600.79 g/mol
Exact Mass600.37
IUPAC Namebenzyl 2-methylbutanoate;(3-ethyloxetan-3-yl)methyl 2-methylbutanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)Oc1ccc(O)cc1.CCC(C)C(=O)OCC1(CC)COC1.CCC(C)C(=O)OCc1ccccc1
InChIInChI=1S/C12H16O3.C12H16O2.C11H20O3/c1-4-12(2,3)11(14)15-10-7-5-9(13)6-8-10;1-3-10(2)12(13)14-9-11-7-5-4-6-8-11;1-4-9(3)10(12)14-8-11(5-2)6-13-7-11/h5-8,13H,4H2,1-3H3;4-8,10H,3,9H2,1-2H3;9H,4-8H2,1-3H3
InChIKeyQWPFAURAAVUWDW-UHFFFAOYSA-N
XLogP7.51
TPSA108.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.79
LogP ≤ 57.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(3-ethyloxetan-3-yl)methyl 2-methylbutanoate;[4-(hydroxymethyl)phenyl] 2,2-dimethylbutanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;methyl 3,4-diethyloxolane-3-carboxylate
CID 167602067
(3-ethyloxetan-3-yl)methyl 2-methylbutanoate;4-hydroxybutyl 2-methylbutanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;methyl 3,4-diethyloxolane-3-carboxylate
CID 167655860
(6-hydroxynaphthalen-2-yl) 2,2-dimethylbutanoate;(6-hydroxynaphthalen-2-yl) 2-methylbutanoate
CID 161424798
(4-hydroxyphenyl) 2-methylbutanoate
CID 14573373
[4-[2-(2,2-dimethylbutanoyloxy)acetyl]oxyphenyl]-diphenylsulfanium;[4-[4-(2,2-dimethylbutanoyloxy)phenoxy]phenyl]-diphenylsulfanium;[4-[2-(2-methylbutanoyloxy)acetyl]oxyphenyl]-diphenylsulfanium;[4-[4-(2-methylbutanoyloxy)phenoxy]phenyl]-diphenylsulfanium
CID 158187730
4-butan-2-ylphenol;(4-hydroxyphenyl) 2,2-dimethylbutanoate
CID 162034516
4-hydroxybutyl 2-methylbutanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;oxiran-2-ylmethyl 2,2-dimethylbutanoate
CID 167624856
methyl 2,2-dimethylbutanoate;phenyl 2-methylbutanoate;prop-1-ene
CID 159582066
benzyl 2,2-dimethylbutanoate;methyl 2,2-dimethylbutanoate
CID 165018733
(3-ethyloxetan-3-yl)methyl 2,2-dimethylbutanoate;(3-ethyloxetan-3-yl)methyl 2-methylbutanoate;7-oxabicyclo[4.1.0]heptan-3-ylmethyl 2,2-dimethylbutanoate;7-oxabicyclo[4.1.0]heptan-3-ylmethyl 2-methylbutanoate;oxiran-2-ylmethyl 2,2-dimethylbutanoate;oxiran-2-ylmethyl 2-methylbutanoate
CID 162059051
bis(benzyl 2,2-dimethylbutanoate);bis(butan-2-ylbenzene);tris(2,2-dimethylbutanoic acid);5-[2-(2,2-dimethylbutanoyloxy)ethoxy]-5-oxopentanoic acid;3,4-dimethyl-1-phenylpyrrolidine-2,5-dione;(3-ethyloxetan-3-yl)methyl 2,2-dimethylbutanoate;tris(2-hydroxyethyl 2,2-dimethylbutanoate)
CID 160825748
[4-(2,2-dimethylbutanoyloxy)-3,5-dimethylphenyl]-diphenylsulfanium;[4-(2,2-dimethylbutanoyloxy)phenyl]-diphenylsulfanium;[3,5-dimethyl-4-(2-methylbutanoyloxy)phenyl]-diphenylsulfanium;methane;[4-(2-methylbutanoyloxy)phenyl]-diphenylsulfanium
CID 159175649

Frequently Asked Questions

What is the IUPAC name of benzyl 2-methylbutanoate;(3-ethyloxetan-3-yl)methyl 2-methylbutanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate?
The IUPAC name of benzyl 2-methylbutanoate;(3-ethyloxetan-3-yl)methyl 2-methylbutanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate (CID 163916374) is benzyl 2-methylbutanoate;(3-ethyloxetan-3-yl)methyl 2-methylbutanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate.
What is the SMILES notation for benzyl 2-methylbutanoate;(3-ethyloxetan-3-yl)methyl 2-methylbutanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate?
The canonical SMILES for benzyl 2-methylbutanoate;(3-ethyloxetan-3-yl)methyl 2-methylbutanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate is CCC(C)(C)C(=O)Oc1ccc(O)cc1.CCC(C)C(=O)OCC1(CC)COC1.CCC(C)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-methylbutanoate;(3-ethyloxetan-3-yl)methyl 2-methylbutanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate?
The InChIKey is QWPFAURAAVUWDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O3.C12H16O2.C11H20O3/c1-4-12(2,3)11(14)15-10-7-5-9(13)6-8-10;1-3-10(2)12(13)14-9-11-7-5-4-6-8-11;1-4-9(3)10(12)14-8-11(5-2)6-13-7-11/h5-8,13H,4H2,1-3H3;4-8,10H,3,9H2,1-2H3;9H,4-8H2,1-3H3.
What are the key properties of benzyl 2-methylbutanoate;(3-ethyloxetan-3-yl)methyl 2-methylbutanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate?
benzyl 2-methylbutanoate;(3-ethyloxetan-3-yl)methyl 2-methylbutanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate has a molecular weight of 600.79 g/mol, XLogP of 7.51, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-methylbutanoate;(3-ethyloxetan-3-yl)methyl 2-methylbutanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate is sourced from PubChem (CID 163916374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).