(3-ethyloxetan-3-yl)methyl 2-methylbutanoate;[4-(hydroxymethyl)phenyl] 2,2-dimethylbutanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;methyl 3,4-diethyloxolane-3-carboxylate

C46H72O12 — CID 167602067

IUPAC(3-ethyloxetan-3-yl)methyl 2-methylbutanoate;[4-(hydroxymethyl)phenyl] 2,2-dimethylbutanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;methyl 3,4-diethyloxolane-3-carboxylate
SMILESCCC(C)(C)C(=O)Oc1ccc(CO)cc1.CCC(C)(C)C(=O)Oc1ccc(O)cc1.CCC(C)C(=O)OCC1(CC)COC1.CCC1COCC1(CC)C(=O)OC
InChIInChI=1S/C13H18O3.C12H16O3.C11H20O3.C10H18O3/c1-4-13(2,3)12(15)16-11-7-5-10(9-14)6-8-11;1-4-12(2,3)11(14)15-10-7-5-9(13)6-8-10;1-4-9(3)10(12)14-8-11(5-2)6-13-7-11;1-4-8-6-13-7-10(8,5-2)9(11)12-3/h5-8,14H,4,9H2,1-3H3;5-8,13H,4H2,1-3H3;9H,4-8H2,1-3H3;8H,4-7H2,1-3H3
InChIKeyJWLKGPBNGAWIMD-UHFFFAOYSA-N
MW817.07 g/mol
LogP8.87
Rot. Bonds15

About (3-ethyloxetan-3-yl)methyl 2-methylbutanoate;[4-(hydroxymethyl)phenyl] 2,2-dimethylbutanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;methyl 3,4-diethyloxolane-3-carboxylate

(3-ethyloxetan-3-yl)methyl 2-methylbutanoate;[4-(hydroxymethyl)phenyl] 2,2-dimethylbutanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;methyl 3,4-diethyloxolane-3-carboxylate (PubChem CID 167602067) has the molecular formula C46H72O12 and a molecular weight of 817.07 g/mol. Its IUPAC name is (3-ethyloxetan-3-yl)methyl 2-methylbutanoate;[4-(hydroxymethyl)phenyl] 2,2-dimethylbutanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;methyl 3,4-diethyloxolane-3-carboxylate.

Molecular Properties

Compound Name(3-ethyloxetan-3-yl)methyl 2-methylbutanoate;[4-(hydroxymethyl)phenyl] 2,2-dimethylbutanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;methyl 3,4-diethyloxolane-3-carboxylate
PubChem CID167602067
Molecular FormulaC46H72O12
Molecular Weight817.07 g/mol
Exact Mass816.50
IUPAC Name(3-ethyloxetan-3-yl)methyl 2-methylbutanoate;[4-(hydroxymethyl)phenyl] 2,2-dimethylbutanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;methyl 3,4-diethyloxolane-3-carboxylate
SMILESCCC(C)(C)C(=O)Oc1ccc(CO)cc1.CCC(C)(C)C(=O)Oc1ccc(O)cc1.CCC(C)C(=O)OCC1(CC)COC1.CCC1COCC1(CC)C(=O)OC
InChIInChI=1S/C13H18O3.C12H16O3.C11H20O3.C10H18O3/c1-4-13(2,3)12(15)16-11-7-5-10(9-14)6-8-11;1-4-12(2,3)11(14)15-10-7-5-9(13)6-8-10;1-4-9(3)10(12)14-8-11(5-2)6-13-7-11;1-4-8-6-13-7-10(8,5-2)9(11)12-3/h5-8,14H,4,9H2,1-3H3;5-8,13H,4H2,1-3H3;9H,4-8H2,1-3H3;8H,4-7H2,1-3H3
InChIKeyJWLKGPBNGAWIMD-UHFFFAOYSA-N
XLogP8.87
TPSA164.12 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500817.07
LogP ≤ 58.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze (3-ethyloxetan-3-yl)methyl 2-methylbutanoate;[4-(hydroxymethyl)phenyl] 2,2-dimethylbutanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;methyl 3,4-diethyloxolane-3-carboxylate with MolForge

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Related Compounds

(3-ethyloxetan-3-yl)methyl 2-methylbutanoate;4-hydroxybutyl 2-methylbutanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;methyl 3,4-diethyloxolane-3-carboxylate
CID 167655860
4-hydroxybutyl 2-methylbutanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;methyl 3,4-diethyloxolane-3-carboxylate;oxiran-2-ylmethyl 2,2-dimethylbutanoate
CID 167600955
benzyl 2-methylbutanoate;(3-ethyloxetan-3-yl)methyl 2-methylbutanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate
CID 163916374
(4-hydroxyphenyl) 2,2-dimethylbutanoate;methyl 3,4-diethyloxolane-3-carboxylate;7-oxabicyclo[4.1.0]heptan-3-ylmethyl 2,2-dimethylbutanoate
CID 167567933
4-hydroxybutyl 2-methylbutanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;oxiran-2-ylmethyl 2,2-dimethylbutanoate
CID 167624856
(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
(6-hydroxynaphthalen-2-yl) 2,2-dimethylbutanoate;(6-hydroxynaphthalen-2-yl) 2-methylbutanoate
CID 161424798
(4-hydroxyphenyl) 2-methylbutanoate
CID 14573373
4-butan-2-ylphenol;(4-hydroxyphenyl) 2,2-dimethylbutanoate
CID 162034516
2-(dimethylamino)ethyl 2,2-dimethylbutanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate
CID 160765535
methyl 2,2-dimethylbutanoate;phenyl 2-methylbutanoate;prop-1-ene
CID 159582066
[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

Frequently Asked Questions

What is the IUPAC name of (3-ethyloxetan-3-yl)methyl 2-methylbutanoate;[4-(hydroxymethyl)phenyl] 2,2-dimethylbutanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;methyl 3,4-diethyloxolane-3-carboxylate?
The IUPAC name of (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) is (3-ethyloxetan-3-yl)methyl 2-methylbutanoate;[4-(hydroxymethyl)phenyl] 2,2-dimethylbutanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;methyl 3,4-diethyloxolane-3-carboxylate.
What is the SMILES notation for (3-ethyloxetan-3-yl)methyl 2-methylbutanoate;[4-(hydroxymethyl)phenyl] 2,2-dimethylbutanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;methyl 3,4-diethyloxolane-3-carboxylate?
The canonical SMILES for (3-ethyloxetan-3-yl)methyl 2-methylbutanoate;[4-(hydroxymethyl)phenyl] 2,2-dimethylbutanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;methyl 3,4-diethyloxolane-3-carboxylate is CCC(C)(C)C(=O)Oc1ccc(CO)cc1.CCC(C)(C)C(=O)Oc1ccc(O)cc1.CCC(C)C(=O)OCC1(CC)COC1.CCC1COCC1(CC)C(=O)OC.
What is the InChIKey of (3-ethyloxetan-3-yl)methyl 2-methylbutanoate;[4-(hydroxymethyl)phenyl] 2,2-dimethylbutanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;methyl 3,4-diethyloxolane-3-carboxylate?
The InChIKey is JWLKGPBNGAWIMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O3.C12H16O3.C11H20O3.C10H18O3/c1-4-13(2,3)12(15)16-11-7-5-10(9-14)6-8-11;1-4-12(2,3)11(14)15-10-7-5-9(13)6-8-10;1-4-9(3)10(12)14-8-11(5-2)6-13-7-11;1-4-8-6-13-7-10(8,5-2)9(11)12-3/h5-8,14H,4,9H2,1-3H3;5-8,13H,4H2,1-3H3;9H,4-8H2,1-3H3;8H,4-7H2,1-3H3.
What are the key properties of (3-ethyloxetan-3-yl)methyl 2-methylbutanoate;[4-(hydroxymethyl)phenyl] 2,2-dimethylbutanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;methyl 3,4-diethyloxolane-3-carboxylate?
(3-ethyloxetan-3-yl)methyl 2-methylbutanoate;[4-(hydroxymethyl)phenyl] 2,2-dimethylbutanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;methyl 3,4-diethyloxolane-3-carboxylate has a molecular weight of 817.07 g/mol, XLogP of 8.87, 15 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (3-ethyloxetan-3-yl)methyl 2-methylbutanoate;[4-(hydroxymethyl)phenyl] 2,2-dimethylbutanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;methyl 3,4-diethyloxolane-3-carboxylate is sourced from PubChem (CID 167602067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).