[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

C87H136O21 — CID 162245304

IUPAC[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
SMILESC.C.C.C.C.C.C.C.CCC(C)(C)C(=O)OCC(=O)OCCOc1c(COC)cc(C)cc1COC.CCC(C)C(=O)Oc1ccc(OCc2cc(C)cc(CO)c2O)cc1.CCC(C)c1ccc(OCc2cc(CO)c(O)c(CO)c2)cc1.CCC(C)c1ccc(OCc2cc(CO)c(O)c(CO)c2O)cc1
InChIInChI=1S/C21H32O7.C20H24O5.C19H24O5.C19H24O4.8CH4/c1-7-21(3,4)20(23)28-14-18(22)26-8-9-27-19-16(12-24-5)10-15(2)11-17(19)13-25-6;1-4-14(3)20(23)25-18-7-5-17(6-8-18)24-12-16-10-13(2)9-15(11-21)19(16)22;1-3-12(2)13-4-6-16(7-5-13)24-11-15-8-14(9-20)18(22)17(10-21)19(15)23;1-3-13(2)15-4-6-18(7-5-15)23-12-14-8-16(10-20)19(22)17(9-14)11-21;;;;;;;;/h10-11H,7-9,12-14H2,1-6H3;5-10,14,21-22H,4,11-12H2,1-3H3;4-8,12,20-23H,3,9-11H2,1-2H3;4-9,13,20-22H,3,10-12H2,1-2H3;8*1H4
InChIKeyZXGHERZQIIEEAW-UHFFFAOYSA-N
MW1518.02 g/mol
LogP18.65
Rot. Bonds33

About [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

[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 (PubChem CID 162245304) has the molecular formula C87H136O21 and a molecular weight of 1518.02 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID162245304
Molecular FormulaC87H136O21
Molecular Weight1518.02 g/mol
Exact Mass1516.96
IUPAC Name[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
SMILESC.C.C.C.C.C.C.C.CCC(C)(C)C(=O)OCC(=O)OCCOc1c(COC)cc(C)cc1COC.CCC(C)C(=O)Oc1ccc(OCc2cc(C)cc(CO)c2O)cc1.CCC(C)c1ccc(OCc2cc(CO)c(O)c(CO)c2)cc1.CCC(C)c1ccc(OCc2cc(CO)c(O)c(CO)c2O)cc1
InChIInChI=1S/C21H32O7.C20H24O5.C19H24O5.C19H24O4.8CH4/c1-7-21(3,4)20(23)28-14-18(22)26-8-9-27-19-16(12-24-5)10-15(2)11-17(19)13-25-6;1-4-14(3)20(23)25-18-7-5-17(6-8-18)24-12-16-10-13(2)9-15(11-21)19(16)22;1-3-12(2)13-4-6-16(7-5-13)24-11-15-8-14(9-20)18(22)17(10-21)19(15)23;1-3-13(2)15-4-6-18(7-5-15)23-12-14-8-16(10-20)19(22)17(9-14)11-21;;;;;;;;/h10-11H,7-9,12-14H2,1-6H3;5-10,14,21-22H,4,11-12H2,1-3H3;4-8,12,20-23H,3,9-11H2,1-2H3;4-9,13,20-22H,3,10-12H2,1-2H3;8*1H4
InChIKeyZXGHERZQIIEEAW-UHFFFAOYSA-N
XLogP18.65
TPSA316.35 Ų
H-Bond Donors9
H-Bond Acceptors21
Rotatable Bonds33
Heavy Atoms108
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001518.02
LogP ≤ 518.65
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

Analyze [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 with MolForge

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Related Compounds

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
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
3-butan-2-ylphenol;4-butan-2-ylphenol;2-[2-(4-butan-2-ylphenoxy)ethoxy]-1,3-bis(methoxymethyl)-5-methylbenzene
CID 159281825
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
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
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
2,6-bis(cyclohexyloxymethyl)-4-[[4-(2-fluorobutan-2-yl)phenoxy]methyl]phenol;2-(2-butan-2-ylsulfanylethoxy)-1,3-bis(methoxymethyl)-5-methylbenzene;2-[2-(4-butan-2-ylsulfonylphenoxy)ethoxy]-4-methoxy-1,3,5-tris(methoxymethyl)benzene;2-[4-[4-hydroxy-3,5-bis(methoxymethyl)phenyl]-2,6-bis(methoxymethyl)phenoxy]ethyl 4-butan-2-ylbenzoate
CID 158114584
[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
[2,6-bis(2-hydroxypropan-2-yl)phenyl] 3-(4-butan-2-ylphenoxy)propanoate;bis(4-butan-2-ylphenol);4-[(4-butan-2-ylphenoxy)methyl]-2,6-bis(2-methoxypropan-2-yl)phenol
CID 157141856
4-[3,5-bis(methoxymethyl)-4-[2-[4-(2,2,5,5-tetramethylhexan-3-yl)phenoxy]ethoxy]phenyl]-2,6-bis(methoxymethyl)phenol
CID 123395177

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is C.C.C.C.C.C.C.C.CCC(C)(C)C(=O)OCC(=O)OCCOc1c(COC)cc(C)cc1COC.CCC(C)C(=O)Oc1ccc(OCc2cc(C)cc(CO)c2O)cc1.CCC(C)c1ccc(OCc2cc(CO)c(O)c(CO)c2)cc1.CCC(C)c1ccc(OCc2cc(CO)c(O)c(CO)c2O)cc1.
What is the InChIKey of [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?
The InChIKey is ZXGHERZQIIEEAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32O7.C20H24O5.C19H24O5.C19H24O4.8CH4/c1-7-21(3,4)20(23)28-14-18(22)26-8-9-27-19-16(12-24-5)10-15(2)11-17(19)13-25-6;1-4-14(3)20(23)25-18-7-5-17(6-8-18)24-12-16-10-13(2)9-15(11-21)19(16)22;1-3-12(2)13-4-6-16(7-5-13)24-11-15-8-14(9-20)18(22)17(10-21)19(15)23;1-3-13(2)15-4-6-18(7-5-15)23-12-14-8-16(10-20)19(22)17(9-14)11-21;;;;;;;;/h10-11H,7-9,12-14H2,1-6H3;5-10,14,21-22H,4,11-12H2,1-3H3;4-8,12,20-23H,3,9-11H2,1-2H3;4-9,13,20-22H,3,10-12H2,1-2H3;8*1H4.
What are the key properties of [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?
[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 has a molecular weight of 1518.02 g/mol, XLogP of 18.65, 33 rotatable bonds, 9 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 162245304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).