2-[2,6-bis(ethoxymethyl)-4-propan-2-ylphenoxy]ethyl 2-(hydroxymethyl)-2-methylbutanoate;2-[2,6-bis(methoxymethyl)-4-methylphenoxy]ethyl 2,2-dimethylbutanoate;(4-butan-2-ylphenyl) 2-[2,6-bis(methoxymethyl)-4-methylphenoxy]-2-methylpropanoate;2-[4-tert-butyl-2,6-bis(1-methoxyethyl)phenoxy]ethyl 2-methylbutanoate

C90H140O21 — CID 160880748

IUPAC2-[2,6-bis(ethoxymethyl)-4-propan-2-ylphenoxy]ethyl 2-(hydroxymethyl)-2-methylbutanoate;2-[2,6-bis(methoxymethyl)-4-methylphenoxy]ethyl 2,2-dimethylbutanoate;(4-butan-2-ylphenyl) 2-[2,6-bis(methoxymethyl)-4-methylphenoxy]-2-methylpropanoate;2-[4-tert-butyl-2,6-bis(1-methoxyethyl)phenoxy]ethyl 2-methylbutanoate
SMILESCCC(C)(C)C(=O)OCCOc1c(COC)cc(C)cc1COC.CCC(C)C(=O)OCCOc1c(C(C)OC)cc(C(C)(C)C)cc1C(C)OC.CCC(C)c1ccc(OC(=O)C(C)(C)Oc2c(COC)cc(C)cc2COC)cc1.CCOCc1cc(C(C)C)cc(COCC)c1OCCOC(=O)C(C)(CC)CO
InChIInChI=1S/C25H34O5.C23H38O6.C23H38O5.C19H30O5/c1-8-18(3)19-9-11-22(12-10-19)29-24(26)25(4,5)30-23-20(15-27-6)13-17(2)14-21(23)16-28-7;1-7-23(6,16-24)22(25)29-11-10-28-21-19(14-26-8-2)12-18(17(4)5)13-20(21)15-27-9-3;1-10-15(2)22(24)28-12-11-27-21-19(16(3)25-8)13-18(23(5,6)7)14-20(21)17(4)26-9;1-7-19(3,4)18(20)24-9-8-23-17-15(12-21-5)10-14(2)11-16(17)13-22-6/h9-14,18H,8,15-16H2,1-7H3;12-13,17,24H,7-11,14-16H2,1-6H3;13-17H,10-12H2,1-9H3;10-11H,7-9,12-13H2,1-6H3
InChIKeySMZOOGRYISTPSD-UHFFFAOYSA-N
MW1558.09 g/mol
LogP18.79
Rot. Bonds44

About 2-[2,6-bis(ethoxymethyl)-4-propan-2-ylphenoxy]ethyl 2-(hydroxymethyl)-2-methylbutanoate;2-[2,6-bis(methoxymethyl)-4-methylphenoxy]ethyl 2,2-dimethylbutanoate;(4-butan-2-ylphenyl) 2-[2,6-bis(methoxymethyl)-4-methylphenoxy]-2-methylpropanoate;2-[4-tert-butyl-2,6-bis(1-methoxyethyl)phenoxy]ethyl 2-methylbutanoate

2-[2,6-bis(ethoxymethyl)-4-propan-2-ylphenoxy]ethyl 2-(hydroxymethyl)-2-methylbutanoate;2-[2,6-bis(methoxymethyl)-4-methylphenoxy]ethyl 2,2-dimethylbutanoate;(4-butan-2-ylphenyl) 2-[2,6-bis(methoxymethyl)-4-methylphenoxy]-2-methylpropanoate;2-[4-tert-butyl-2,6-bis(1-methoxyethyl)phenoxy]ethyl 2-methylbutanoate (PubChem CID 160880748) has the molecular formula C90H140O21 and a molecular weight of 1558.09 g/mol. Its IUPAC name is 2-[2,6-bis(ethoxymethyl)-4-propan-2-ylphenoxy]ethyl 2-(hydroxymethyl)-2-methylbutanoate;2-[2,6-bis(methoxymethyl)-4-methylphenoxy]ethyl 2,2-dimethylbutanoate;(4-butan-2-ylphenyl) 2-[2,6-bis(methoxymethyl)-4-methylphenoxy]-2-methylpropanoate;2-[4-tert-butyl-2,6-bis(1-methoxyethyl)phenoxy]ethyl 2-methylbutanoate.

Molecular Properties

Compound Name2-[2,6-bis(ethoxymethyl)-4-propan-2-ylphenoxy]ethyl 2-(hydroxymethyl)-2-methylbutanoate;2-[2,6-bis(methoxymethyl)-4-methylphenoxy]ethyl 2,2-dimethylbutanoate;(4-butan-2-ylphenyl) 2-[2,6-bis(methoxymethyl)-4-methylphenoxy]-2-methylpropanoate;2-[4-tert-butyl-2,6-bis(1-methoxyethyl)phenoxy]ethyl 2-methylbutanoate
PubChem CID160880748
Molecular FormulaC90H140O21
Molecular Weight1558.09 g/mol
Exact Mass1556.99
IUPAC Name2-[2,6-bis(ethoxymethyl)-4-propan-2-ylphenoxy]ethyl 2-(hydroxymethyl)-2-methylbutanoate;2-[2,6-bis(methoxymethyl)-4-methylphenoxy]ethyl 2,2-dimethylbutanoate;(4-butan-2-ylphenyl) 2-[2,6-bis(methoxymethyl)-4-methylphenoxy]-2-methylpropanoate;2-[4-tert-butyl-2,6-bis(1-methoxyethyl)phenoxy]ethyl 2-methylbutanoate
SMILESCCC(C)(C)C(=O)OCCOc1c(COC)cc(C)cc1COC.CCC(C)C(=O)OCCOc1c(C(C)OC)cc(C(C)(C)C)cc1C(C)OC.CCC(C)c1ccc(OC(=O)C(C)(C)Oc2c(COC)cc(C)cc2COC)cc1.CCOCc1cc(C(C)C)cc(COCC)c1OCCOC(=O)C(C)(CC)CO
InChIInChI=1S/C25H34O5.C23H38O6.C23H38O5.C19H30O5/c1-8-18(3)19-9-11-22(12-10-19)29-24(26)25(4,5)30-23-20(15-27-6)13-17(2)14-21(23)16-28-7;1-7-23(6,16-24)22(25)29-11-10-28-21-19(14-26-8-2)12-18(17(4)5)13-20(21)15-27-9-3;1-10-15(2)22(24)28-12-11-27-21-19(16(3)25-8)13-18(23(5,6)7)14-20(21)17(4)26-9;1-7-19(3,4)18(20)24-9-8-23-17-15(12-21-5)10-14(2)11-16(17)13-22-6/h9-14,18H,8,15-16H2,1-7H3;12-13,17,24H,7-11,14-16H2,1-6H3;13-17H,10-12H2,1-9H3;10-11H,7-9,12-13H2,1-6H3
InChIKeySMZOOGRYISTPSD-UHFFFAOYSA-N
XLogP18.79
TPSA236.19 Ų
H-Bond Donors1
H-Bond Acceptors21
Rotatable Bonds44
Heavy Atoms111
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001558.09
LogP ≤ 518.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1021

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 2-[2,6-bis(ethoxymethyl)-4-propan-2-ylphenoxy]ethyl 2-(hydroxymethyl)-2-methylbutanoate;2-[2,6-bis(methoxymethyl)-4-methylphenoxy]ethyl 2,2-dimethylbutanoate;(4-butan-2-ylphenyl) 2-[2,6-bis(methoxymethyl)-4-methylphenoxy]-2-methylpropanoate;2-[4-tert-butyl-2,6-bis(1-methoxyethyl)phenoxy]ethyl 2-methylbutanoate with MolForge

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Related Compounds

2-[2,6-bis(ethoxymethyl)-4-propan-2-ylphenoxy]ethyl 2-(hydroxymethyl)-2-methylbutanoate;N-[2,6-bis(hydroxymethyl)-4-propan-2-ylphenyl]-3-(4-butan-2-ylphenoxy)propanamide;2-[2,6-bis(methoxymethyl)-4-methylphenoxy]ethyl 2,2-dimethylbutanoate;(4-butan-2-ylphenyl) 2-[2,6-bis(methoxymethyl)-4-methylphenoxy]-2-methylpropanoate;methane
CID 160951031
2-[2,6-bis(methoxymethyl)-4-methylphenoxy]ethyl 2,2-dimethylbutanoate
CID 118042291
[2-[2-[2,6-bis(methoxymethyl)-4-methylphenoxy]ethoxy]-2-oxoethyl] 2,2-dimethylbutanoate;4-[(4-butan-2-ylphenoxy)methyl]-2,6-bis(hydroxymethyl)benzene-1,3-diol;4-[(4-butan-2-ylphenoxy)methyl]-2,6-bis(hydroxymethyl)phenol;[4-[[2-hydroxy-3-(hydroxymethyl)-5-methylphenyl]methoxy]phenyl] 2-methylbutanoate;methane
CID 162245304
2-[4-[2-[2,6-bis(methoxymethyl)-4-propan-2-ylphenoxy]ethoxy]phenyl]-2-methylbutan-1-ol;3-butan-2-ylphenol;4-butan-2-ylphenol;2-[2-(4-butan-2-ylphenoxy)ethoxy]-1,3-bis(methoxymethyl)-5-methylbenzene;[2-[2-(4-butan-2-ylphenoxy)ethoxy]-3-(hydroxymethyl)-5-methylphenyl]methanol;4-(2-chlorobutan-2-yl)phenol;methane
CID 158032547
4-butan-2-ylphenol;(4-hydroxyphenyl) 2,2-dimethylbutanoate
CID 162034516
3-butan-2-ylphenol;4-butan-2-ylphenol;2-[2-(4-butan-2-ylphenoxy)ethoxy]-1,3-bis(methoxymethyl)-5-methylbenzene
CID 159281825
[2-[4-tert-butyl-2,6-bis(1-methoxyethyl)phenoxy]-2-oxoethyl] 2,2-dimethylbutanoate
CID 118042301
butan-2-ylbenzene;2-hydroxyethyl 2,2-dimethylbutanoate;2-hydroxyethyl 2-methylbutanoate;methane;methyl 2,2-dimethylbutanoate;methyl 2-methylbutanoate
CID 161204608
[4-[2-(2,2-dimethylbutanoyloxy)ethoxy]-3,5-dimethylphenyl]-diphenylsulfanium;[4-[2-(2,2-dimethylbutanoyloxy)ethoxy]phenyl]-diphenylsulfanium;[4-[2-(2-methylbutanoyloxy)ethoxy]phenyl]-diphenylsulfanium
CID 161404527
butan-2-ylbenzene;butyl 2,2-dimethylbutanoate;butyl 2-methylbutanoate;2-methylbutan-2-ylbenzene;methyl 2-methylbutanoate
CID 159004277
4-[(4-butan-2-ylphenoxy)methyl]-2,6-bis(hydroxymethyl)benzene-1,3-diol;4-[(4-butan-2-ylphenoxy)methyl]-2,6-bis(hydroxymethyl)phenol;2-[4-(4-butan-2-ylphenoxy)phenoxy]-1,3-bis(methoxymethyl)-5-methylbenzene;[4-[[2-hydroxy-3-(hydroxymethyl)-5-methylphenyl]methoxy]phenyl] 2-methylbutanoate;methane
CID 162001237
dipotassium;2-(3-bromopropoxy)-1,3-bis(methoxymethyl)-5-methylbenzene;1-butan-2-yl-4-[3-[4-(methoxymethyl)phenoxy]propoxy]benzene;bis(4-butan-2-ylphenol);hydride;methane;oxido formate
CID 161444910

Frequently Asked Questions

What is the IUPAC name of 2-[2,6-bis(ethoxymethyl)-4-propan-2-ylphenoxy]ethyl 2-(hydroxymethyl)-2-methylbutanoate;2-[2,6-bis(methoxymethyl)-4-methylphenoxy]ethyl 2,2-dimethylbutanoate;(4-butan-2-ylphenyl) 2-[2,6-bis(methoxymethyl)-4-methylphenoxy]-2-methylpropanoate;2-[4-tert-butyl-2,6-bis(1-methoxyethyl)phenoxy]ethyl 2-methylbutanoate?
The IUPAC name of 2-[2,6-bis(ethoxymethyl)-4-propan-2-ylphenoxy]ethyl 2-(hydroxymethyl)-2-methylbutanoate;2-[2,6-bis(methoxymethyl)-4-methylphenoxy]ethyl 2,2-dimethylbutanoate;(4-butan-2-ylphenyl) 2-[2,6-bis(methoxymethyl)-4-methylphenoxy]-2-methylpropanoate;2-[4-tert-butyl-2,6-bis(1-methoxyethyl)phenoxy]ethyl 2-methylbutanoate (CID 160880748) is 2-[2,6-bis(ethoxymethyl)-4-propan-2-ylphenoxy]ethyl 2-(hydroxymethyl)-2-methylbutanoate;2-[2,6-bis(methoxymethyl)-4-methylphenoxy]ethyl 2,2-dimethylbutanoate;(4-butan-2-ylphenyl) 2-[2,6-bis(methoxymethyl)-4-methylphenoxy]-2-methylpropanoate;2-[4-tert-butyl-2,6-bis(1-methoxyethyl)phenoxy]ethyl 2-methylbutanoate.
What is the SMILES notation for 2-[2,6-bis(ethoxymethyl)-4-propan-2-ylphenoxy]ethyl 2-(hydroxymethyl)-2-methylbutanoate;2-[2,6-bis(methoxymethyl)-4-methylphenoxy]ethyl 2,2-dimethylbutanoate;(4-butan-2-ylphenyl) 2-[2,6-bis(methoxymethyl)-4-methylphenoxy]-2-methylpropanoate;2-[4-tert-butyl-2,6-bis(1-methoxyethyl)phenoxy]ethyl 2-methylbutanoate?
The canonical SMILES for 2-[2,6-bis(ethoxymethyl)-4-propan-2-ylphenoxy]ethyl 2-(hydroxymethyl)-2-methylbutanoate;2-[2,6-bis(methoxymethyl)-4-methylphenoxy]ethyl 2,2-dimethylbutanoate;(4-butan-2-ylphenyl) 2-[2,6-bis(methoxymethyl)-4-methylphenoxy]-2-methylpropanoate;2-[4-tert-butyl-2,6-bis(1-methoxyethyl)phenoxy]ethyl 2-methylbutanoate is CCC(C)(C)C(=O)OCCOc1c(COC)cc(C)cc1COC.CCC(C)C(=O)OCCOc1c(C(C)OC)cc(C(C)(C)C)cc1C(C)OC.CCC(C)c1ccc(OC(=O)C(C)(C)Oc2c(COC)cc(C)cc2COC)cc1.CCOCc1cc(C(C)C)cc(COCC)c1OCCOC(=O)C(C)(CC)CO.
What is the InChIKey of 2-[2,6-bis(ethoxymethyl)-4-propan-2-ylphenoxy]ethyl 2-(hydroxymethyl)-2-methylbutanoate;2-[2,6-bis(methoxymethyl)-4-methylphenoxy]ethyl 2,2-dimethylbutanoate;(4-butan-2-ylphenyl) 2-[2,6-bis(methoxymethyl)-4-methylphenoxy]-2-methylpropanoate;2-[4-tert-butyl-2,6-bis(1-methoxyethyl)phenoxy]ethyl 2-methylbutanoate?
The InChIKey is SMZOOGRYISTPSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34O5.C23H38O6.C23H38O5.C19H30O5/c1-8-18(3)19-9-11-22(12-10-19)29-24(26)25(4,5)30-23-20(15-27-6)13-17(2)14-21(23)16-28-7;1-7-23(6,16-24)22(25)29-11-10-28-21-19(14-26-8-2)12-18(17(4)5)13-20(21)15-27-9-3;1-10-15(2)22(24)28-12-11-27-21-19(16(3)25-8)13-18(23(5,6)7)14-20(21)17(4)26-9;1-7-19(3,4)18(20)24-9-8-23-17-15(12-21-5)10-14(2)11-16(17)13-22-6/h9-14,18H,8,15-16H2,1-7H3;12-13,17,24H,7-11,14-16H2,1-6H3;13-17H,10-12H2,1-9H3;10-11H,7-9,12-13H2,1-6H3.
What are the key properties of 2-[2,6-bis(ethoxymethyl)-4-propan-2-ylphenoxy]ethyl 2-(hydroxymethyl)-2-methylbutanoate;2-[2,6-bis(methoxymethyl)-4-methylphenoxy]ethyl 2,2-dimethylbutanoate;(4-butan-2-ylphenyl) 2-[2,6-bis(methoxymethyl)-4-methylphenoxy]-2-methylpropanoate;2-[4-tert-butyl-2,6-bis(1-methoxyethyl)phenoxy]ethyl 2-methylbutanoate?
2-[2,6-bis(ethoxymethyl)-4-propan-2-ylphenoxy]ethyl 2-(hydroxymethyl)-2-methylbutanoate;2-[2,6-bis(methoxymethyl)-4-methylphenoxy]ethyl 2,2-dimethylbutanoate;(4-butan-2-ylphenyl) 2-[2,6-bis(methoxymethyl)-4-methylphenoxy]-2-methylpropanoate;2-[4-tert-butyl-2,6-bis(1-methoxyethyl)phenoxy]ethyl 2-methylbutanoate has a molecular weight of 1558.09 g/mol, XLogP of 18.79, 44 rotatable bonds, 1 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,6-bis(ethoxymethyl)-4-propan-2-ylphenoxy]ethyl 2-(hydroxymethyl)-2-methylbutanoate;2-[2,6-bis(methoxymethyl)-4-methylphenoxy]ethyl 2,2-dimethylbutanoate;(4-butan-2-ylphenyl) 2-[2,6-bis(methoxymethyl)-4-methylphenoxy]-2-methylpropanoate;2-[4-tert-butyl-2,6-bis(1-methoxyethyl)phenoxy]ethyl 2-methylbutanoate is sourced from PubChem (CID 160880748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).