1,3,3-trimethyl-6,7-bis[2-(oxan-2-yloxy)ethoxy]-2-oxabicyclo[2.2.2]octane

C24H42O7 — CID 67217297

IUPAC1,3,3-trimethyl-6,7-bis[2-(oxan-2-yloxy)ethoxy]-2-oxabicyclo[2.2.2]octane
SMILESCC1(C)OC2(C)C(OCCOC3CCCCO3)CC1CC2OCCOC1CCCCO1
InChIInChI=1S/C24H42O7/c1-23(2)18-16-19(25-12-14-29-21-8-4-6-10-27-21)24(3,31-23)20(17-18)26-13-15-30-22-9-5-7-11-28-22/h18-22H,4-17H2,1-3H3
InChIKeyLCRKCQUKOLQWBE-UHFFFAOYSA-N
MW442.59 g/mol
LogP3.82
Rot. Bonds10

About 1,3,3-trimethyl-6,7-bis[2-(oxan-2-yloxy)ethoxy]-2-oxabicyclo[2.2.2]octane

1,3,3-trimethyl-6,7-bis[2-(oxan-2-yloxy)ethoxy]-2-oxabicyclo[2.2.2]octane (PubChem CID 67217297) has the molecular formula C24H42O7 and a molecular weight of 442.59 g/mol. Its IUPAC name is 1,3,3-trimethyl-6,7-bis[2-(oxan-2-yloxy)ethoxy]-2-oxabicyclo[2.2.2]octane.

Molecular Properties

Compound Name1,3,3-trimethyl-6,7-bis[2-(oxan-2-yloxy)ethoxy]-2-oxabicyclo[2.2.2]octane
PubChem CID67217297
Molecular FormulaC24H42O7
Molecular Weight442.59 g/mol
Exact Mass442.29
IUPAC Name1,3,3-trimethyl-6,7-bis[2-(oxan-2-yloxy)ethoxy]-2-oxabicyclo[2.2.2]octane
SMILESCC1(C)OC2(C)C(OCCOC3CCCCO3)CC1CC2OCCOC1CCCCO1
InChIInChI=1S/C24H42O7/c1-23(2)18-16-19(25-12-14-29-21-8-4-6-10-27-21)24(3,31-23)20(17-18)26-13-15-30-22-9-5-7-11-28-22/h18-22H,4-17H2,1-3H3
InChIKeyLCRKCQUKOLQWBE-UHFFFAOYSA-N
XLogP3.82
TPSA64.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.59
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1,3,3-trimethyl-6,7-bis[2-(oxan-2-yloxy)ethoxy]-2-oxabicyclo[2.2.2]octane with MolForge

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Related Compounds

ethane;2-(oxan-2-yloxy)ethanol
CID 143259213
2-[5-[5-(oxan-2-yloxy)pentoxy]pentoxy]oxane
CID 155771365
2-[2-[2-[3-[2-[2-(oxan-2-yloxy)ethoxy]ethoxy]-2,2-bis[2-[2-(oxan-2-yloxy)ethoxy]ethoxymethyl]propoxy]ethoxy]ethoxy]oxane
CID 11181986
2-octacosoxyoxane
CID 11214102
2-[(2-methyloxiran-2-yl)methoxy]oxane
CID 71425923
(2R)-6,6-dimethyl-2-[2-(oxan-2-yloxy)ethyl]bicyclo[3.1.1]heptan-3-ol
CID 70512661
2-[2-[2-(oxolan-2-yloxy)ethoxy]ethoxy]oxolane
CID 70907878
2-(2-chloroethoxy)oxepane
CID 24977653
2-[2-[2-[2-[2-[(2S)-oxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethanol
CID 124522873
2-(4,4-dimethylpentoxy)oxane
CID 59628221
trimethyl-[4-(oxan-2-yloxy)butoxy]silane
CID 11218840
2-[2-(cyclopropylmethoxy)ethoxy]oxane
CID 66652846

Frequently Asked Questions

What is the IUPAC name of 1,3,3-trimethyl-6,7-bis[2-(oxan-2-yloxy)ethoxy]-2-oxabicyclo[2.2.2]octane?
The IUPAC name of 1,3,3-trimethyl-6,7-bis[2-(oxan-2-yloxy)ethoxy]-2-oxabicyclo[2.2.2]octane (CID 67217297) is 1,3,3-trimethyl-6,7-bis[2-(oxan-2-yloxy)ethoxy]-2-oxabicyclo[2.2.2]octane.
What is the SMILES notation for 1,3,3-trimethyl-6,7-bis[2-(oxan-2-yloxy)ethoxy]-2-oxabicyclo[2.2.2]octane?
The canonical SMILES for 1,3,3-trimethyl-6,7-bis[2-(oxan-2-yloxy)ethoxy]-2-oxabicyclo[2.2.2]octane is CC1(C)OC2(C)C(OCCOC3CCCCO3)CC1CC2OCCOC1CCCCO1.
What is the InChIKey of 1,3,3-trimethyl-6,7-bis[2-(oxan-2-yloxy)ethoxy]-2-oxabicyclo[2.2.2]octane?
The InChIKey is LCRKCQUKOLQWBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H42O7/c1-23(2)18-16-19(25-12-14-29-21-8-4-6-10-27-21)24(3,31-23)20(17-18)26-13-15-30-22-9-5-7-11-28-22/h18-22H,4-17H2,1-3H3.
What are the key properties of 1,3,3-trimethyl-6,7-bis[2-(oxan-2-yloxy)ethoxy]-2-oxabicyclo[2.2.2]octane?
1,3,3-trimethyl-6,7-bis[2-(oxan-2-yloxy)ethoxy]-2-oxabicyclo[2.2.2]octane has a molecular weight of 442.59 g/mol, XLogP of 3.82, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,3-trimethyl-6,7-bis[2-(oxan-2-yloxy)ethoxy]-2-oxabicyclo[2.2.2]octane is sourced from PubChem (CID 67217297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).