(3-ethyloxetan-3-yl)methyl 2-methylbutanoate;4-hydroxybutyl 2-methylbutanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;methyl 3,4-diethyloxolane-3-carboxylate

C42H72O12 — CID 167655860

IUPAC(3-ethyloxetan-3-yl)methyl 2-methylbutanoate;4-hydroxybutyl 2-methylbutanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;methyl 3,4-diethyloxolane-3-carboxylate
SMILESCCC(C)(C)C(=O)Oc1ccc(O)cc1.CCC(C)C(=O)OCC1(CC)COC1.CCC(C)C(=O)OCCCCO.CCC1COCC1(CC)C(=O)OC
InChIInChI=1S/C12H16O3.C11H20O3.C10H18O3.C9H18O3/c1-4-12(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;1-3-8(2)9(11)12-7-5-4-6-10/h5-8,13H,4H2,1-3H3;9H,4-8H2,1-3H3;8H,4-7H2,1-3H3;8,10H,3-7H2,1-2H3
InChIKeyRGCWQUNEVICFFI-UHFFFAOYSA-N
MW769.03 g/mol
LogP7.70
Rot. Bonds17

About (3-ethyloxetan-3-yl)methyl 2-methylbutanoate;4-hydroxybutyl 2-methylbutanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;methyl 3,4-diethyloxolane-3-carboxylate

(3-ethyloxetan-3-yl)methyl 2-methylbutanoate;4-hydroxybutyl 2-methylbutanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;methyl 3,4-diethyloxolane-3-carboxylate (PubChem CID 167655860) has the molecular formula C42H72O12 and a molecular weight of 769.03 g/mol. Its IUPAC name is (3-ethyloxetan-3-yl)methyl 2-methylbutanoate;4-hydroxybutyl 2-methylbutanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;methyl 3,4-diethyloxolane-3-carboxylate.

Molecular Properties

Compound Name(3-ethyloxetan-3-yl)methyl 2-methylbutanoate;4-hydroxybutyl 2-methylbutanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;methyl 3,4-diethyloxolane-3-carboxylate
PubChem CID167655860
Molecular FormulaC42H72O12
Molecular Weight769.03 g/mol
Exact Mass768.50
IUPAC Name(3-ethyloxetan-3-yl)methyl 2-methylbutanoate;4-hydroxybutyl 2-methylbutanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;methyl 3,4-diethyloxolane-3-carboxylate
SMILESCCC(C)(C)C(=O)Oc1ccc(O)cc1.CCC(C)C(=O)OCC1(CC)COC1.CCC(C)C(=O)OCCCCO.CCC1COCC1(CC)C(=O)OC
InChIInChI=1S/C12H16O3.C11H20O3.C10H18O3.C9H18O3/c1-4-12(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;1-3-8(2)9(11)12-7-5-4-6-10/h5-8,13H,4H2,1-3H3;9H,4-8H2,1-3H3;8H,4-7H2,1-3H3;8,10H,3-7H2,1-2H3
InChIKeyRGCWQUNEVICFFI-UHFFFAOYSA-N
XLogP7.70
TPSA164.12 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds17
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500769.03
LogP ≤ 57.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze (3-ethyloxetan-3-yl)methyl 2-methylbutanoate;4-hydroxybutyl 2-methylbutanoate;(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-(hydroxymethyl)phenyl] 2,2-dimethylbutanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;methyl 3,4-diethyloxolane-3-carboxylate
CID 167602067
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-hydroxybutyl 2-methylbutanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;oxiran-2-ylmethyl 2,2-dimethylbutanoate
CID 167624856
(4-hydroxyphenyl) 2,2-dimethylbutanoate;methyl 3,4-diethyloxolane-3-carboxylate;7-oxabicyclo[4.1.0]heptan-3-ylmethyl 2,2-dimethylbutanoate
CID 167567933
2,3-dihydroxypropyl 2,2-dimethylbutanoate;2-(dimethylamino)ethyl 2-methylbutanoate;2-(2-ethoxyethoxy)ethyl 2-methylbutanoate;(5-ethyl-1,3-dioxan-5-yl)methyl 2-methylbutanoate;4-hydroxybutyl 2-methylbutanoate;2-hydroxyethyl 2,2-dimethylbutanoate;2-hydroxyethyl 2-methylbutanoate;(2-hydroxy-3-phenoxypropyl) 2-methylbutanoate;1-hydroxypropan-2-yl 2-methylbutanoate;2-hydroxypropyl 2-methylbutanoate;2-methoxyethyl 2-methylbutanoate
CID 162095193
(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
4-[8-[4-[4-[(3-ethyloxetan-3-yl)methoxy]phenyl]phenoxy]octoxy]phenol
CID 59711338
2-(dimethylamino)ethyl 2,2-dimethylbutanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate
CID 160765535

Frequently Asked Questions

What is the IUPAC name of (3-ethyloxetan-3-yl)methyl 2-methylbutanoate;4-hydroxybutyl 2-methylbutanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;methyl 3,4-diethyloxolane-3-carboxylate?
The IUPAC name of (3-ethyloxetan-3-yl)methyl 2-methylbutanoate;4-hydroxybutyl 2-methylbutanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;methyl 3,4-diethyloxolane-3-carboxylate (CID 167655860) is (3-ethyloxetan-3-yl)methyl 2-methylbutanoate;4-hydroxybutyl 2-methylbutanoate;(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-hydroxybutyl 2-methylbutanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;methyl 3,4-diethyloxolane-3-carboxylate?
The canonical SMILES for (3-ethyloxetan-3-yl)methyl 2-methylbutanoate;4-hydroxybutyl 2-methylbutanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;methyl 3,4-diethyloxolane-3-carboxylate is CCC(C)(C)C(=O)Oc1ccc(O)cc1.CCC(C)C(=O)OCC1(CC)COC1.CCC(C)C(=O)OCCCCO.CCC1COCC1(CC)C(=O)OC.
What is the InChIKey of (3-ethyloxetan-3-yl)methyl 2-methylbutanoate;4-hydroxybutyl 2-methylbutanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;methyl 3,4-diethyloxolane-3-carboxylate?
The InChIKey is RGCWQUNEVICFFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O3.C11H20O3.C10H18O3.C9H18O3/c1-4-12(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;1-3-8(2)9(11)12-7-5-4-6-10/h5-8,13H,4H2,1-3H3;9H,4-8H2,1-3H3;8H,4-7H2,1-3H3;8,10H,3-7H2,1-2H3.
What are the key properties of (3-ethyloxetan-3-yl)methyl 2-methylbutanoate;4-hydroxybutyl 2-methylbutanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;methyl 3,4-diethyloxolane-3-carboxylate?
(3-ethyloxetan-3-yl)methyl 2-methylbutanoate;4-hydroxybutyl 2-methylbutanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;methyl 3,4-diethyloxolane-3-carboxylate has a molecular weight of 769.03 g/mol, XLogP of 7.70, 17 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-hydroxybutyl 2-methylbutanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;methyl 3,4-diethyloxolane-3-carboxylate is sourced from PubChem (CID 167655860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).