2-[9-[11-(oxetan-2-yl)undecan-3-yloxy]undecyl]oxetane

C28H54O3 — CID 66589278

IUPAC2-[9-[11-(oxetan-2-yl)undecan-3-yloxy]undecyl]oxetane
SMILESCCC(CCCCCCCCC1CCO1)OC(CC)CCCCCCCCC1CCO1
InChIInChI=1S/C28H54O3/c1-3-25(17-13-9-5-7-11-15-19-27-21-23-29-27)31-26(4-2)18-14-10-6-8-12-16-20-28-22-24-30-28/h25-28H,3-24H2,1-2H3
InChIKeyCUPCXHMFUAGKMY-UHFFFAOYSA-N
MW438.74 g/mol
LogP8.38
Rot. Bonds22

About 2-[9-[11-(oxetan-2-yl)undecan-3-yloxy]undecyl]oxetane

2-[9-[11-(oxetan-2-yl)undecan-3-yloxy]undecyl]oxetane (PubChem CID 66589278) has the molecular formula C28H54O3 and a molecular weight of 438.74 g/mol. Its IUPAC name is 2-[9-[11-(oxetan-2-yl)undecan-3-yloxy]undecyl]oxetane.

Molecular Properties

Compound Name2-[9-[11-(oxetan-2-yl)undecan-3-yloxy]undecyl]oxetane
PubChem CID66589278
Molecular FormulaC28H54O3
Molecular Weight438.74 g/mol
Exact Mass438.41
IUPAC Name2-[9-[11-(oxetan-2-yl)undecan-3-yloxy]undecyl]oxetane
SMILESCCC(CCCCCCCCC1CCO1)OC(CC)CCCCCCCCC1CCO1
InChIInChI=1S/C28H54O3/c1-3-25(17-13-9-5-7-11-15-19-27-21-23-29-27)31-26(4-2)18-14-10-6-8-12-16-20-28-22-24-30-28/h25-28H,3-24H2,1-2H3
InChIKeyCUPCXHMFUAGKMY-UHFFFAOYSA-N
XLogP8.38
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds22
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.74
LogP ≤ 58.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[7-[11-(oxetan-2-yl)undecan-5-yloxy]undecyl]oxetane
CID 66633515
2-[4-[1-(oxetan-2-yl)nonan-4-yloxy]nonyl]oxetane
CID 66633096
2-[11-[12-(oxetan-2-yl)dodecan-2-yloxy]dodecyl]oxetane
CID 66633104
2-(9-ethylpentadecyl)oxetane
CID 173032138
trisodium;2-[3-[1-(oxetan-2-yl)undecan-3-yloxy]undecyl]oxetane;phosphate
CID 69493227
2-[3-[1-(oxetan-2-yl)undecan-3-yloxy]undecyl]oxetane;sulfuric acid
CID 66820864
2-(5-methylhexyl)oxetane
CID 173452744
2-octadecyloxetane
CID 168986267
1-(oxetan-2-yl)heptadecan-4-amine
CID 67766424
2-[5-[5-(oxetan-2-yl)pentoxy]pentyl]oxetane
CID 68621187
ethanol;2-pentadecyloxetane
CID 68938646
2-[7-methyl-6-[3-methyl-9-(oxan-2-yl)nonan-4-yl]sulfanylnonyl]oxane
CID 54258088

Frequently Asked Questions

What is the IUPAC name of 2-[9-[11-(oxetan-2-yl)undecan-3-yloxy]undecyl]oxetane?
The IUPAC name of 2-[9-[11-(oxetan-2-yl)undecan-3-yloxy]undecyl]oxetane (CID 66589278) is 2-[9-[11-(oxetan-2-yl)undecan-3-yloxy]undecyl]oxetane.
What is the SMILES notation for 2-[9-[11-(oxetan-2-yl)undecan-3-yloxy]undecyl]oxetane?
The canonical SMILES for 2-[9-[11-(oxetan-2-yl)undecan-3-yloxy]undecyl]oxetane is CCC(CCCCCCCCC1CCO1)OC(CC)CCCCCCCCC1CCO1.
What is the InChIKey of 2-[9-[11-(oxetan-2-yl)undecan-3-yloxy]undecyl]oxetane?
The InChIKey is CUPCXHMFUAGKMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H54O3/c1-3-25(17-13-9-5-7-11-15-19-27-21-23-29-27)31-26(4-2)18-14-10-6-8-12-16-20-28-22-24-30-28/h25-28H,3-24H2,1-2H3.
What are the key properties of 2-[9-[11-(oxetan-2-yl)undecan-3-yloxy]undecyl]oxetane?
2-[9-[11-(oxetan-2-yl)undecan-3-yloxy]undecyl]oxetane has a molecular weight of 438.74 g/mol, XLogP of 8.38, 22 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[9-[11-(oxetan-2-yl)undecan-3-yloxy]undecyl]oxetane is sourced from PubChem (CID 66589278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).