2,2,2-triethoxyethoxycyclobutane

C36H72O12 — CID 159766824

IUPAC2,2,2-triethoxyethoxycyclobutane
SMILESCCOC(COC1CCC1)(OCC)OCC.CCOC(COC1CCC1)(OCC)OCC.CCOC(COC1CCC1)(OCC)OCC
InChIInChI=1S/3C12H24O4/c3*1-4-14-12(15-5-2,16-6-3)10-13-11-8-7-9-11/h3*11H,4-10H2,1-3H3
InChIKeyNFPMGJHQJJASBH-UHFFFAOYSA-N
MW696.96 g/mol
LogP6.96
Rot. Bonds27

About 2,2,2-triethoxyethoxycyclobutane

2,2,2-triethoxyethoxycyclobutane (PubChem CID 159766824) has the molecular formula C36H72O12 and a molecular weight of 696.96 g/mol. Its IUPAC name is 2,2,2-triethoxyethoxycyclobutane.

Molecular Properties

Compound Name2,2,2-triethoxyethoxycyclobutane
PubChem CID159766824
Molecular FormulaC36H72O12
Molecular Weight696.96 g/mol
Exact Mass696.50
IUPAC Name2,2,2-triethoxyethoxycyclobutane
SMILESCCOC(COC1CCC1)(OCC)OCC.CCOC(COC1CCC1)(OCC)OCC.CCOC(COC1CCC1)(OCC)OCC
InChIInChI=1S/3C12H24O4/c3*1-4-14-12(15-5-2,16-6-3)10-13-11-8-7-9-11/h3*11H,4-10H2,1-3H3
InChIKeyNFPMGJHQJJASBH-UHFFFAOYSA-N
XLogP6.96
TPSA110.76 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds27
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500696.96
LogP ≤ 56.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

2,2,2-triethoxyethylcyclohexane
CID 21433417
ethoxycyclooctane
CID 13427982
N-tert-butyl-3-cyclobutyloxy-2,2-dimethylpropan-1-amine
CID 79620356
azane;ethoxycyclooctane
CID 70271275
triethoxymethylcyclobutane
CID 64986091
[2-(bromomethyl)-2-ethylbutoxy]cycloheptane
CID 64998528
3-cyclobutyloxy-2-cyclopropyl-2-(ethylamino)propan-1-ol
CID 64808658
2,2,2-trifluoroethoxycycloheptane
CID 148866146
butoxycyclobutane
CID 54057236
2,2-dimethylpropoxycyclobutane;propane-1,2-diol
CID 174681629
3-cyclobutyloxy-2,2-difluoro-N-propan-2-ylpropan-1-amine
CID 165467212
2-[[4-[2-(hydroxymethyl)-2-methylpentoxy]cyclohexyl]oxymethyl]-2-methylpentan-1-ol
CID 130308391

Frequently Asked Questions

What is the IUPAC name of 2,2,2-triethoxyethoxycyclobutane?
The IUPAC name of 2,2,2-triethoxyethoxycyclobutane (CID 159766824) is 2,2,2-triethoxyethoxycyclobutane.
What is the SMILES notation for 2,2,2-triethoxyethoxycyclobutane?
The canonical SMILES for 2,2,2-triethoxyethoxycyclobutane is CCOC(COC1CCC1)(OCC)OCC.CCOC(COC1CCC1)(OCC)OCC.CCOC(COC1CCC1)(OCC)OCC.
What is the InChIKey of 2,2,2-triethoxyethoxycyclobutane?
The InChIKey is NFPMGJHQJJASBH-UHFFFAOYSA-N. The full InChI is InChI=1S/3C12H24O4/c3*1-4-14-12(15-5-2,16-6-3)10-13-11-8-7-9-11/h3*11H,4-10H2,1-3H3.
What are the key properties of 2,2,2-triethoxyethoxycyclobutane?
2,2,2-triethoxyethoxycyclobutane has a molecular weight of 696.96 g/mol, XLogP of 6.96, 27 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-triethoxyethoxycyclobutane is sourced from PubChem (CID 159766824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).