methane;1-methyl-4-[2-(4-methylphenoxy)ethoxy]benzene;bis(1-methyl-4-[(4-methylphenoxy)methoxy]benzene)

C55H86O6 — CID 161180549

IUPACmethane;1-methyl-4-[2-(4-methylphenoxy)ethoxy]benzene;bis(1-methyl-4-[(4-methylphenoxy)methoxy]benzene)
SMILESC.C.C.C.C.C.C.C.C.Cc1ccc(OCCOc2ccc(C)cc2)cc1.Cc1ccc(OCOc2ccc(C)cc2)cc1.Cc1ccc(OCOc2ccc(C)cc2)cc1
InChIInChI=1S/C16H18O2.2C15H16O2.9CH4/c1-13-3-7-15(8-4-13)17-11-12-18-16-9-5-14(2)6-10-16;2*1-12-3-7-14(8-4-12)16-11-17-15-9-5-13(2)6-10-15;;;;;;;;;/h3-10H,11-12H2,1-2H3;2*3-10H,11H2,1-2H3;9*1H4
InChIKeyUSJURGUEHFXBKV-UHFFFAOYSA-N
MW843.29 g/mol
LogP16.92
Rot. Bonds13

About methane;1-methyl-4-[2-(4-methylphenoxy)ethoxy]benzene;bis(1-methyl-4-[(4-methylphenoxy)methoxy]benzene)

methane;1-methyl-4-[2-(4-methylphenoxy)ethoxy]benzene;bis(1-methyl-4-[(4-methylphenoxy)methoxy]benzene) (PubChem CID 161180549) has the molecular formula C55H86O6 and a molecular weight of 843.29 g/mol. Its IUPAC name is methane;1-methyl-4-[2-(4-methylphenoxy)ethoxy]benzene;bis(1-methyl-4-[(4-methylphenoxy)methoxy]benzene).

Molecular Properties

Compound Namemethane;1-methyl-4-[2-(4-methylphenoxy)ethoxy]benzene;bis(1-methyl-4-[(4-methylphenoxy)methoxy]benzene)
PubChem CID161180549
Molecular FormulaC55H86O6
Molecular Weight843.29 g/mol
Exact Mass842.64
IUPAC Namemethane;1-methyl-4-[2-(4-methylphenoxy)ethoxy]benzene;bis(1-methyl-4-[(4-methylphenoxy)methoxy]benzene)
SMILESC.C.C.C.C.C.C.C.C.Cc1ccc(OCCOc2ccc(C)cc2)cc1.Cc1ccc(OCOc2ccc(C)cc2)cc1.Cc1ccc(OCOc2ccc(C)cc2)cc1
InChIInChI=1S/C16H18O2.2C15H16O2.9CH4/c1-13-3-7-15(8-4-13)17-11-12-18-16-9-5-14(2)6-10-16;2*1-12-3-7-14(8-4-12)16-11-17-15-9-5-13(2)6-10-15;;;;;;;;;/h3-10H,11-12H2,1-2H3;2*3-10H,11H2,1-2H3;9*1H4
InChIKeyUSJURGUEHFXBKV-UHFFFAOYSA-N
XLogP16.92
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500843.29
LogP ≤ 516.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-methyl-4-[2-[2-(4-methylphenoxy)ethoxy]ethoxy]benzene
CID 22218704
1-methoxy-4-[2-(4-methylphenoxy)ethoxy]benzene
CID 2284217
1-(2-bromoethoxymethoxy)-4-methylbenzene
CID 165356249
1-methyl-4-[2-(2-propoxyethoxy)ethoxy]benzene
CID 58462382
2-(4-methylphenoxy)-N-[2-(4-methylphenoxy)ethyl]ethanamine
CID 18793139
ethane;1-(2-fluoroethoxy)-4-methylbenzene
CID 142309231
1-methyl-4-propoxybenzene;yttrium
CID 59325724
1-ethoxy-4-[4-(4-methylphenoxy)butoxy]benzene
CID 2283416
1,3,5-trimethyl-2-[2-(4-methylphenoxy)ethoxy]benzene
CID 143724561
1-methyl-4-[2-[4-[2-[2-[4-[2-(4-methylphenyl)ethyl]phenoxy]ethoxy]ethoxy]phenyl]ethyl]benzene
CID 139518655
1-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]-4-methylbenzene
CID 104567700
2-[2-[2-[2-(4-methylphenoxy)ethoxy]ethoxy]ethoxy]ethanamine
CID 71104188

Frequently Asked Questions

What is the IUPAC name of methane;1-methyl-4-[2-(4-methylphenoxy)ethoxy]benzene;bis(1-methyl-4-[(4-methylphenoxy)methoxy]benzene)?
The IUPAC name of methane;1-methyl-4-[2-(4-methylphenoxy)ethoxy]benzene;bis(1-methyl-4-[(4-methylphenoxy)methoxy]benzene) (CID 161180549) is methane;1-methyl-4-[2-(4-methylphenoxy)ethoxy]benzene;bis(1-methyl-4-[(4-methylphenoxy)methoxy]benzene).
What is the SMILES notation for methane;1-methyl-4-[2-(4-methylphenoxy)ethoxy]benzene;bis(1-methyl-4-[(4-methylphenoxy)methoxy]benzene)?
The canonical SMILES for methane;1-methyl-4-[2-(4-methylphenoxy)ethoxy]benzene;bis(1-methyl-4-[(4-methylphenoxy)methoxy]benzene) is C.C.C.C.C.C.C.C.C.Cc1ccc(OCCOc2ccc(C)cc2)cc1.Cc1ccc(OCOc2ccc(C)cc2)cc1.Cc1ccc(OCOc2ccc(C)cc2)cc1.
What is the InChIKey of methane;1-methyl-4-[2-(4-methylphenoxy)ethoxy]benzene;bis(1-methyl-4-[(4-methylphenoxy)methoxy]benzene)?
The InChIKey is USJURGUEHFXBKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O2.2C15H16O2.9CH4/c1-13-3-7-15(8-4-13)17-11-12-18-16-9-5-14(2)6-10-16;2*1-12-3-7-14(8-4-12)16-11-17-15-9-5-13(2)6-10-15;;;;;;;;;/h3-10H,11-12H2,1-2H3;2*3-10H,11H2,1-2H3;9*1H4.
What are the key properties of methane;1-methyl-4-[2-(4-methylphenoxy)ethoxy]benzene;bis(1-methyl-4-[(4-methylphenoxy)methoxy]benzene)?
methane;1-methyl-4-[2-(4-methylphenoxy)ethoxy]benzene;bis(1-methyl-4-[(4-methylphenoxy)methoxy]benzene) has a molecular weight of 843.29 g/mol, XLogP of 16.92, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methane;1-methyl-4-[2-(4-methylphenoxy)ethoxy]benzene;bis(1-methyl-4-[(4-methylphenoxy)methoxy]benzene) is sourced from PubChem (CID 161180549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).