2-(2-dodecoxyethoxy)ethanol;2-(2-dodecoxyethoxy)ethoxybenzene;iodobenzene

C44H77IO6 — CID 158591710

IUPAC2-(2-dodecoxyethoxy)ethanol;2-(2-dodecoxyethoxy)ethoxybenzene;iodobenzene
SMILESCCCCCCCCCCCCOCCOCCO.CCCCCCCCCCCCOCCOCCOc1ccccc1.Ic1ccccc1
InChIInChI=1S/C22H38O3.C16H34O3.C6H5I/c1-2-3-4-5-6-7-8-9-10-14-17-23-18-19-24-20-21-25-22-15-12-11-13-16-22;1-2-3-4-5-6-7-8-9-10-11-13-18-15-16-19-14-12-17;7-6-4-2-1-3-5-6/h11-13,15-16H,2-10,14,17-21H2,1H3;17H,2-16H2,1H3;1-5H
InChIKeyHUNFFKKGTKVTAV-UHFFFAOYSA-N
MW829.00 g/mol
LogP12.24
Rot. Bonds34

About 2-(2-dodecoxyethoxy)ethanol;2-(2-dodecoxyethoxy)ethoxybenzene;iodobenzene

2-(2-dodecoxyethoxy)ethanol;2-(2-dodecoxyethoxy)ethoxybenzene;iodobenzene (PubChem CID 158591710) has the molecular formula C44H77IO6 and a molecular weight of 829.00 g/mol. Its IUPAC name is 2-(2-dodecoxyethoxy)ethanol;2-(2-dodecoxyethoxy)ethoxybenzene;iodobenzene.

Molecular Properties

Compound Name2-(2-dodecoxyethoxy)ethanol;2-(2-dodecoxyethoxy)ethoxybenzene;iodobenzene
PubChem CID158591710
Molecular FormulaC44H77IO6
Molecular Weight829.00 g/mol
Exact Mass828.48
IUPAC Name2-(2-dodecoxyethoxy)ethanol;2-(2-dodecoxyethoxy)ethoxybenzene;iodobenzene
SMILESCCCCCCCCCCCCOCCOCCO.CCCCCCCCCCCCOCCOCCOc1ccccc1.Ic1ccccc1
InChIInChI=1S/C22H38O3.C16H34O3.C6H5I/c1-2-3-4-5-6-7-8-9-10-14-17-23-18-19-24-20-21-25-22-15-12-11-13-16-22;1-2-3-4-5-6-7-8-9-10-11-13-18-15-16-19-14-12-17;7-6-4-2-1-3-5-6/h11-13,15-16H,2-10,14,17-21H2,1H3;17H,2-16H2,1H3;1-5H
InChIKeyHUNFFKKGTKVTAV-UHFFFAOYSA-N
XLogP12.24
TPSA66.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds34
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500829.00
LogP ≤ 512.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(2-dodecoxyethoxy)ethoxy]ethanol;ethylbenzene;2-[2-[2-[2-[2-[2-[2-(2-phenoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol
CID 91565565
2-dodecoxyethoxybenzene
CID 67831231
2-[2-[2-[2-[2-(2-octoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxybenzene
CID 22762214
2-pentoxyethoxybenzene
CID 54431229
ethane-1,2-diol;ethanol;octoxybenzene
CID 175008384
2-(2-phenoxyethoxy)ethanol
CID 7715
2-phenoxyethanol;tetradecan-1-ol
CID 118450850
1-(2-butoxyethoxy)-4-iodobenzene
CID 25259264
2-(2-phenoxyethoxy)ethanol;hydrate
CID 176895463
pentoxybenzene;undecane
CID 174778179
benzene;ethane;heptane;methane;2-phenoxyethanol;propane
CID 158024882
1,3-bis(2-hexoxyethoxy)benzene
CID 118037379

Frequently Asked Questions

What is the IUPAC name of 2-(2-dodecoxyethoxy)ethanol;2-(2-dodecoxyethoxy)ethoxybenzene;iodobenzene?
The IUPAC name of 2-(2-dodecoxyethoxy)ethanol;2-(2-dodecoxyethoxy)ethoxybenzene;iodobenzene (CID 158591710) is 2-(2-dodecoxyethoxy)ethanol;2-(2-dodecoxyethoxy)ethoxybenzene;iodobenzene.
What is the SMILES notation for 2-(2-dodecoxyethoxy)ethanol;2-(2-dodecoxyethoxy)ethoxybenzene;iodobenzene?
The canonical SMILES for 2-(2-dodecoxyethoxy)ethanol;2-(2-dodecoxyethoxy)ethoxybenzene;iodobenzene is CCCCCCCCCCCCOCCOCCO.CCCCCCCCCCCCOCCOCCOc1ccccc1.Ic1ccccc1.
What is the InChIKey of 2-(2-dodecoxyethoxy)ethanol;2-(2-dodecoxyethoxy)ethoxybenzene;iodobenzene?
The InChIKey is HUNFFKKGTKVTAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38O3.C16H34O3.C6H5I/c1-2-3-4-5-6-7-8-9-10-14-17-23-18-19-24-20-21-25-22-15-12-11-13-16-22;1-2-3-4-5-6-7-8-9-10-11-13-18-15-16-19-14-12-17;7-6-4-2-1-3-5-6/h11-13,15-16H,2-10,14,17-21H2,1H3;17H,2-16H2,1H3;1-5H.
What are the key properties of 2-(2-dodecoxyethoxy)ethanol;2-(2-dodecoxyethoxy)ethoxybenzene;iodobenzene?
2-(2-dodecoxyethoxy)ethanol;2-(2-dodecoxyethoxy)ethoxybenzene;iodobenzene has a molecular weight of 829.00 g/mol, XLogP of 12.24, 34 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-dodecoxyethoxy)ethanol;2-(2-dodecoxyethoxy)ethoxybenzene;iodobenzene is sourced from PubChem (CID 158591710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).