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

C57H83BrK2O11 — CID 161444910

IUPACdipotassium;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
SMILESC.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(OCCCOc2ccc(COC)cc2)cc1.COCc1cc(C)cc(COC)c1OCCCBr.O=CO[O-].[H-].[K+].[K+]
InChIInChI=1S/C21H28O3.C14H21BrO3.2C10H14O.CH2O3.CH4.2K.H/c1-4-17(2)19-8-12-21(13-9-19)24-15-5-14-23-20-10-6-18(7-11-20)16-22-3;1-11-7-12(9-16-2)14(18-6-4-5-15)13(8-11)10-17-3;2*1-3-8(2)9-4-6-10(11)7-5-9;2-1-4-3;;;;/h6-13,17H,4-5,14-16H2,1-3H3;7-8H,4-6,9-10H2,1-3H3;2*4-8,11H,3H2,1-2H3;1,3H;1H4;;;/q;;;;;;2*+1;-1/p-1
InChIKeySTKONBOAHXSJSJ-UHFFFAOYSA-M
MW1102.38 g/mol
LogP7.65
Rot. Bonds23

About 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

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 (PubChem CID 161444910) has the molecular formula C57H83BrK2O11 and a molecular weight of 1102.38 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namedipotassium;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
PubChem CID161444910
Molecular FormulaC57H83BrK2O11
Molecular Weight1102.38 g/mol
Exact Mass1100.44
IUPAC Namedipotassium;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
SMILESC.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(OCCCOc2ccc(COC)cc2)cc1.COCc1cc(C)cc(COC)c1OCCCBr.O=CO[O-].[H-].[K+].[K+]
InChIInChI=1S/C21H28O3.C14H21BrO3.2C10H14O.CH2O3.CH4.2K.H/c1-4-17(2)19-8-12-21(13-9-19)24-15-5-14-23-20-10-6-18(7-11-20)16-22-3;1-11-7-12(9-16-2)14(18-6-4-5-15)13(8-11)10-17-3;2*1-3-8(2)9-4-6-10(11)7-5-9;2-1-4-3;;;;/h6-13,17H,4-5,14-16H2,1-3H3;7-8H,4-6,9-10H2,1-3H3;2*4-8,11H,3H2,1-2H3;1,3H;1H4;;;/q;;;;;;2*+1;-1/p-1
InChIKeySTKONBOAHXSJSJ-UHFFFAOYSA-M
XLogP7.65
TPSA145.20 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds23
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001102.38
LogP ≤ 57.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

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-[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
2-[2-(4-butan-2-ylphenoxy)ethoxy]-1,3-bis(cyclohexyloxymethyl)-5-methylbenzene
CID 122415371
[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
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
4-butan-2-ylphenol;1-[(4-butan-2-ylphenoxy)methyl]-3,5-bis(phenylmethoxy)benzene
CID 158085246
2-[4-(3-bromopropoxy)phenyl]acetaldehyde
CID 87720653
4-[2-(4-hexoxyphenyl)propyl]phenol
CID 174617402
ethane;4-(3-methoxypropoxy)phenol
CID 143283309
4-butan-2-yl-2-(methoxymethyl)phenol;ethane
CID 145144521
4-[(4-butan-2-ylphenyl)methoxy]-2-hydroxybenzoic acid
CID 90075851

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(OCCCOc2ccc(COC)cc2)cc1.COCc1cc(C)cc(COC)c1OCCCBr.O=CO[O-].[H-].[K+].[K+].
What is the InChIKey of 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?
The InChIKey is STKONBOAHXSJSJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H28O3.C14H21BrO3.2C10H14O.CH2O3.CH4.2K.H/c1-4-17(2)19-8-12-21(13-9-19)24-15-5-14-23-20-10-6-18(7-11-20)16-22-3;1-11-7-12(9-16-2)14(18-6-4-5-15)13(8-11)10-17-3;2*1-3-8(2)9-4-6-10(11)7-5-9;2-1-4-3;;;;/h6-13,17H,4-5,14-16H2,1-3H3;7-8H,4-6,9-10H2,1-3H3;2*4-8,11H,3H2,1-2H3;1,3H;1H4;;;/q;;;;;;2*+1;-1/p-1.
What are the key properties of 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?
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 has a molecular weight of 1102.38 g/mol, XLogP of 7.65, 23 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 161444910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).