2-methyl-1-(2-methylbutan-2-yl)-4-[2-[2-[3-methyl-4-(2-methylbutan-2-yl)phenoxy]ethoxy]ethoxy]benzene

C28H42O3 — CID 123715376

IUPAC2-methyl-1-(2-methylbutan-2-yl)-4-[2-[2-[3-methyl-4-(2-methylbutan-2-yl)phenoxy]ethoxy]ethoxy]benzene
SMILESCCC(C)(C)c1ccc(OCCOCCOc2ccc(C(C)(C)CC)c(C)c2)cc1C
InChIInChI=1S/C28H42O3/c1-9-27(5,6)25-13-11-23(19-21(25)3)30-17-15-29-16-18-31-24-12-14-26(22(4)20-24)28(7,8)10-2/h11-14,19-20H,9-10,15-18H2,1-8H3
InChIKeyXOZFSVLNZFLHMD-UHFFFAOYSA-N
MW426.64 g/mol
LogP7.15
Rot. Bonds12

About 2-methyl-1-(2-methylbutan-2-yl)-4-[2-[2-[3-methyl-4-(2-methylbutan-2-yl)phenoxy]ethoxy]ethoxy]benzene

2-methyl-1-(2-methylbutan-2-yl)-4-[2-[2-[3-methyl-4-(2-methylbutan-2-yl)phenoxy]ethoxy]ethoxy]benzene (PubChem CID 123715376) has the molecular formula C28H42O3 and a molecular weight of 426.64 g/mol. Its IUPAC name is 2-methyl-1-(2-methylbutan-2-yl)-4-[2-[2-[3-methyl-4-(2-methylbutan-2-yl)phenoxy]ethoxy]ethoxy]benzene.

Molecular Properties

Compound Name2-methyl-1-(2-methylbutan-2-yl)-4-[2-[2-[3-methyl-4-(2-methylbutan-2-yl)phenoxy]ethoxy]ethoxy]benzene
PubChem CID123715376
Molecular FormulaC28H42O3
Molecular Weight426.64 g/mol
Exact Mass426.31
IUPAC Name2-methyl-1-(2-methylbutan-2-yl)-4-[2-[2-[3-methyl-4-(2-methylbutan-2-yl)phenoxy]ethoxy]ethoxy]benzene
SMILESCCC(C)(C)c1ccc(OCCOCCOc2ccc(C(C)(C)CC)c(C)c2)cc1C
InChIInChI=1S/C28H42O3/c1-9-27(5,6)25-13-11-23(19-21(25)3)30-17-15-29-16-18-31-24-12-14-26(22(4)20-24)28(7,8)10-2/h11-14,19-20H,9-10,15-18H2,1-8H3
InChIKeyXOZFSVLNZFLHMD-UHFFFAOYSA-N
XLogP7.15
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.64
LogP ≤ 57.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-tert-butyl-2-methyl-4-propoxybenzene
CID 170076191
1,2-dimethyl-4-(2-propoxyethoxy)benzene
CID 155584258
4-[2-(3,4-dimethylphenoxy)ethoxy]-1,2-dimethylbenzene
CID 2195047
2-[2-(3,4-dimethylphenoxy)ethoxy]ethanol
CID 61074623
2-[2-[4-(2-methylbutan-2-yl)phenoxy]ethoxy]ethanamine
CID 28749749
4-[2-(2-hexoxyethoxy)ethoxy]-1,2-dimethylbenzene
CID 129113813
2-[2-[2-[2-[2-[4-(2-methylbutan-2-yl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol
CID 71322665
1-bromo-4-(2-ethoxyethoxy)-2-methylbenzene
CID 83134041
3-[4-hydroxy-3-(2-methylbutan-2-yl)phenoxy]propanoic acid
CID 139838830
1-butyl-2-methyl-4-(2-propoxyethoxy)benzene
CID 123147082
2-[2-(4-amino-3-methylphenoxy)ethoxy]ethanol
CID 61069192
1-methyl-4-[2-[2-(4-methylphenoxy)ethoxy]ethoxy]benzene
CID 22218704

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(2-methylbutan-2-yl)-4-[2-[2-[3-methyl-4-(2-methylbutan-2-yl)phenoxy]ethoxy]ethoxy]benzene?
The IUPAC name of 2-methyl-1-(2-methylbutan-2-yl)-4-[2-[2-[3-methyl-4-(2-methylbutan-2-yl)phenoxy]ethoxy]ethoxy]benzene (CID 123715376) is 2-methyl-1-(2-methylbutan-2-yl)-4-[2-[2-[3-methyl-4-(2-methylbutan-2-yl)phenoxy]ethoxy]ethoxy]benzene.
What is the SMILES notation for 2-methyl-1-(2-methylbutan-2-yl)-4-[2-[2-[3-methyl-4-(2-methylbutan-2-yl)phenoxy]ethoxy]ethoxy]benzene?
The canonical SMILES for 2-methyl-1-(2-methylbutan-2-yl)-4-[2-[2-[3-methyl-4-(2-methylbutan-2-yl)phenoxy]ethoxy]ethoxy]benzene is CCC(C)(C)c1ccc(OCCOCCOc2ccc(C(C)(C)CC)c(C)c2)cc1C.
What is the InChIKey of 2-methyl-1-(2-methylbutan-2-yl)-4-[2-[2-[3-methyl-4-(2-methylbutan-2-yl)phenoxy]ethoxy]ethoxy]benzene?
The InChIKey is XOZFSVLNZFLHMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42O3/c1-9-27(5,6)25-13-11-23(19-21(25)3)30-17-15-29-16-18-31-24-12-14-26(22(4)20-24)28(7,8)10-2/h11-14,19-20H,9-10,15-18H2,1-8H3.
What are the key properties of 2-methyl-1-(2-methylbutan-2-yl)-4-[2-[2-[3-methyl-4-(2-methylbutan-2-yl)phenoxy]ethoxy]ethoxy]benzene?
2-methyl-1-(2-methylbutan-2-yl)-4-[2-[2-[3-methyl-4-(2-methylbutan-2-yl)phenoxy]ethoxy]ethoxy]benzene has a molecular weight of 426.64 g/mol, XLogP of 7.15, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(2-methylbutan-2-yl)-4-[2-[2-[3-methyl-4-(2-methylbutan-2-yl)phenoxy]ethoxy]ethoxy]benzene is sourced from PubChem (CID 123715376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).