1-tert-butyl-4-[11-(2-ethoxyethoxy)undecyl]benzene

C25H44O2 — CID 162744789

IUPAC1-tert-butyl-4-[11-(2-ethoxyethoxy)undecyl]benzene
SMILESCCOCCOCCCCCCCCCCCc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C25H44O2/c1-5-26-21-22-27-20-14-12-10-8-6-7-9-11-13-15-23-16-18-24(19-17-23)25(2,3)4/h16-19H,5-15,20-22H2,1-4H3
InChIKeyAXEQCVJLXYOHGY-UHFFFAOYSA-N
MW376.63 g/mol
LogP7.09
Rot. Bonds16

About 1-tert-butyl-4-[11-(2-ethoxyethoxy)undecyl]benzene

1-tert-butyl-4-[11-(2-ethoxyethoxy)undecyl]benzene (PubChem CID 162744789) has the molecular formula C25H44O2 and a molecular weight of 376.63 g/mol. Its IUPAC name is 1-tert-butyl-4-[11-(2-ethoxyethoxy)undecyl]benzene.

Molecular Properties

Compound Name1-tert-butyl-4-[11-(2-ethoxyethoxy)undecyl]benzene
PubChem CID162744789
Molecular FormulaC25H44O2
Molecular Weight376.63 g/mol
Exact Mass376.33
IUPAC Name1-tert-butyl-4-[11-(2-ethoxyethoxy)undecyl]benzene
SMILESCCOCCOCCCCCCCCCCCc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C25H44O2/c1-5-26-21-22-27-20-14-12-10-8-6-7-9-11-13-15-23-16-18-24(19-17-23)25(2,3)4/h16-19H,5-15,20-22H2,1-4H3
InChIKeyAXEQCVJLXYOHGY-UHFFFAOYSA-N
XLogP7.09
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.63
LogP ≤ 57.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-bromo-4-tert-butylbenzene;1-bromo-4-(3-ethoxypropyl)benzene
CID 67291909
1-tert-butyl-4-[11-(2-propan-2-yloxyethoxy)undecyl]benzene
CID 170689211
6-ethoxyhexylbenzene
CID 54300935
1-tert-butyl-4-undecylbenzene
CID 162402478
1-(3,3-dimethylbut-1-ynyl)-4-[8-(3-ethoxypropoxy)octyl]benzene
CID 162744345
1-(4-ethoxybutyl)-4-methoxybenzene
CID 54183977
1-methyl-4-[9-[9-(4-methylphenyl)nonoxy]nonyl]benzene
CID 141394605
2-(4-decylphenyl)-5-[5-(2-ethoxyethoxy)pentyl]pyrimidine
CID 139657583
1-(3-pentoxypropyl)-4-(trifluoromethyl)benzene
CID 91401204
1-(2-icosoxyethoxy)-4-nonylbenzene
CID 175309903
4-(5-propoxypentyl)phenol
CID 175182886
1-chloro-4-(7-hexoxyheptyl)benzene
CID 54103905

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-4-[11-(2-ethoxyethoxy)undecyl]benzene?
The IUPAC name of 1-tert-butyl-4-[11-(2-ethoxyethoxy)undecyl]benzene (CID 162744789) is 1-tert-butyl-4-[11-(2-ethoxyethoxy)undecyl]benzene.
What is the SMILES notation for 1-tert-butyl-4-[11-(2-ethoxyethoxy)undecyl]benzene?
The canonical SMILES for 1-tert-butyl-4-[11-(2-ethoxyethoxy)undecyl]benzene is CCOCCOCCCCCCCCCCCc1ccc(C(C)(C)C)cc1.
What is the InChIKey of 1-tert-butyl-4-[11-(2-ethoxyethoxy)undecyl]benzene?
The InChIKey is AXEQCVJLXYOHGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H44O2/c1-5-26-21-22-27-20-14-12-10-8-6-7-9-11-13-15-23-16-18-24(19-17-23)25(2,3)4/h16-19H,5-15,20-22H2,1-4H3.
What are the key properties of 1-tert-butyl-4-[11-(2-ethoxyethoxy)undecyl]benzene?
1-tert-butyl-4-[11-(2-ethoxyethoxy)undecyl]benzene has a molecular weight of 376.63 g/mol, XLogP of 7.09, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-4-[11-(2-ethoxyethoxy)undecyl]benzene is sourced from PubChem (CID 162744789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).