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

C26H46O2 — CID 170689211

IUPAC1-tert-butyl-4-[11-(2-propan-2-yloxyethoxy)undecyl]benzene
SMILESCC(C)OCCOCCCCCCCCCCCc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C26H46O2/c1-23(2)28-22-21-27-20-14-12-10-8-6-7-9-11-13-15-24-16-18-25(19-17-24)26(3,4)5/h16-19,23H,6-15,20-22H2,1-5H3
InChIKeyGBDUPZUZDTUNJD-UHFFFAOYSA-N
MW390.65 g/mol
LogP7.48
Rot. Bonds16

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

1-tert-butyl-4-[11-(2-propan-2-yloxyethoxy)undecyl]benzene (PubChem CID 170689211) has the molecular formula C26H46O2 and a molecular weight of 390.65 g/mol. Its IUPAC name is 1-tert-butyl-4-[11-(2-propan-2-yloxyethoxy)undecyl]benzene.

Molecular Properties

Compound Name1-tert-butyl-4-[11-(2-propan-2-yloxyethoxy)undecyl]benzene
PubChem CID170689211
Molecular FormulaC26H46O2
Molecular Weight390.65 g/mol
Exact Mass390.35
IUPAC Name1-tert-butyl-4-[11-(2-propan-2-yloxyethoxy)undecyl]benzene
SMILESCC(C)OCCOCCCCCCCCCCCc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C26H46O2/c1-23(2)28-22-21-27-20-14-12-10-8-6-7-9-11-13-15-24-16-18-25(19-17-24)26(3,4)5/h16-19,23H,6-15,20-22H2,1-5H3
InChIKeyGBDUPZUZDTUNJD-UHFFFAOYSA-N
XLogP7.48
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.65
LogP ≤ 57.48
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-tert-butyl-4-[11-(2-ethoxyethoxy)undecyl]benzene
CID 162744789
12-(3-propan-2-yloxypropoxy)dodecylbenzene
CID 170688779
trimethyl-[2-[4-[9-(2-propan-2-yloxyethoxy)nonyl]phenyl]ethynyl]silane
CID 170688801
1-fluoro-3-[13-(2-propan-2-yloxyethoxy)tridecyl]benzene
CID 170689167
6-propan-2-yloxyhexylbenzene
CID 57124523
1-tert-butyl-4-undecylbenzene
CID 162402478
1-methyl-4-[9-[9-(4-methylphenyl)nonoxy]nonyl]benzene
CID 141394605
1-bromo-4-tert-butylbenzene;1-bromo-4-(3-ethoxypropyl)benzene
CID 67291909
1-fluoro-3-[12-(3-propan-2-yloxypropoxy)dodecyl]benzene
CID 170689156
1-(2-methyl-4-propan-2-yloxybutan-2-yl)oxy-4-nonylbenzene
CID 91461298
2-methyl-N-[2-[5-(2-propan-2-yloxyethoxy)pentoxy]ethyl]propan-2-amine
CID 146520233
4,4-dimethyl-1-[2-(2-propan-2-yloxyethoxy)ethoxy]pentane
CID 176777068

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-4-[11-(2-propan-2-yloxyethoxy)undecyl]benzene?
The IUPAC name of 1-tert-butyl-4-[11-(2-propan-2-yloxyethoxy)undecyl]benzene (CID 170689211) is 1-tert-butyl-4-[11-(2-propan-2-yloxyethoxy)undecyl]benzene.
What is the SMILES notation for 1-tert-butyl-4-[11-(2-propan-2-yloxyethoxy)undecyl]benzene?
The canonical SMILES for 1-tert-butyl-4-[11-(2-propan-2-yloxyethoxy)undecyl]benzene is CC(C)OCCOCCCCCCCCCCCc1ccc(C(C)(C)C)cc1.
What is the InChIKey of 1-tert-butyl-4-[11-(2-propan-2-yloxyethoxy)undecyl]benzene?
The InChIKey is GBDUPZUZDTUNJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H46O2/c1-23(2)28-22-21-27-20-14-12-10-8-6-7-9-11-13-15-24-16-18-25(19-17-24)26(3,4)5/h16-19,23H,6-15,20-22H2,1-5H3.
What are the key properties of 1-tert-butyl-4-[11-(2-propan-2-yloxyethoxy)undecyl]benzene?
1-tert-butyl-4-[11-(2-propan-2-yloxyethoxy)undecyl]benzene has a molecular weight of 390.65 g/mol, XLogP of 7.48, 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-propan-2-yloxyethoxy)undecyl]benzene is sourced from PubChem (CID 170689211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).