2-[3-[1-(oxetan-2-yl)undecan-3-yloxy]undecyl]oxetane;sulfuric acid

C28H56O7S — CID 66820864

IUPAC2-[3-[1-(oxetan-2-yl)undecan-3-yloxy]undecyl]oxetane;sulfuric acid
SMILESCCCCCCCCC(CCC1CCO1)OC(CCCCCCCC)CCC1CCO1.O=S(=O)(O)O
InChIInChI=1S/C28H54O3.H2O4S/c1-3-5-7-9-11-13-15-27(19-17-25-21-23-29-25)31-28(20-18-26-22-24-30-26)16-14-12-10-8-6-4-2;1-5(2,3)4/h25-28H,3-24H2,1-2H3;(H2,1,2,3,4)
InChIKeyQHLRGTMWMYXVCI-UHFFFAOYSA-N
MW536.82 g/mol
LogP7.73
Rot. Bonds22

About 2-[3-[1-(oxetan-2-yl)undecan-3-yloxy]undecyl]oxetane;sulfuric acid

2-[3-[1-(oxetan-2-yl)undecan-3-yloxy]undecyl]oxetane;sulfuric acid (PubChem CID 66820864) has the molecular formula C28H56O7S and a molecular weight of 536.82 g/mol. Its IUPAC name is 2-[3-[1-(oxetan-2-yl)undecan-3-yloxy]undecyl]oxetane;sulfuric acid.

Molecular Properties

Compound Name2-[3-[1-(oxetan-2-yl)undecan-3-yloxy]undecyl]oxetane;sulfuric acid
PubChem CID66820864
Molecular FormulaC28H56O7S
Molecular Weight536.82 g/mol
Exact Mass536.37
IUPAC Name2-[3-[1-(oxetan-2-yl)undecan-3-yloxy]undecyl]oxetane;sulfuric acid
SMILESCCCCCCCCC(CCC1CCO1)OC(CCCCCCCC)CCC1CCO1.O=S(=O)(O)O
InChIInChI=1S/C28H54O3.H2O4S/c1-3-5-7-9-11-13-15-27(19-17-25-21-23-29-25)31-28(20-18-26-22-24-30-26)16-14-12-10-8-6-4-2;1-5(2,3)4/h25-28H,3-24H2,1-2H3;(H2,1,2,3,4)
InChIKeyQHLRGTMWMYXVCI-UHFFFAOYSA-N
XLogP7.73
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds22
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.82
LogP ≤ 57.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

trisodium;2-[3-[1-(oxetan-2-yl)undecan-3-yloxy]undecyl]oxetane;phosphate
CID 69493227
2-[4-[1-(oxetan-2-yl)nonan-4-yloxy]nonyl]oxetane
CID 66633096
2-[7-[11-(oxetan-2-yl)undecan-5-yloxy]undecyl]oxetane
CID 66633515
2-[9-[11-(oxetan-2-yl)undecan-3-yloxy]undecyl]oxetane
CID 66589278
1,5-bis[(2S)-oxolan-2-yl]pentan-3-yl dodecanoate
CID 98506341
1-(oxetan-2-yl)heptadecan-4-amine
CID 67766424
2-octadecyloxetane
CID 168986267
16-tetratriacontan-16-yloxytetratriacontane
CID 91150918
6-tricosan-6-yloxytricosane
CID 57279617
2-(9-ethylpentadecyl)oxetane
CID 173032138
ethanol;2-pentadecyloxetane
CID 68938646
4-icosan-4-yloxyicosane
CID 87313284

Frequently Asked Questions

What is the IUPAC name of 2-[3-[1-(oxetan-2-yl)undecan-3-yloxy]undecyl]oxetane;sulfuric acid?
The IUPAC name of 2-[3-[1-(oxetan-2-yl)undecan-3-yloxy]undecyl]oxetane;sulfuric acid (CID 66820864) is 2-[3-[1-(oxetan-2-yl)undecan-3-yloxy]undecyl]oxetane;sulfuric acid.
What is the SMILES notation for 2-[3-[1-(oxetan-2-yl)undecan-3-yloxy]undecyl]oxetane;sulfuric acid?
The canonical SMILES for 2-[3-[1-(oxetan-2-yl)undecan-3-yloxy]undecyl]oxetane;sulfuric acid is CCCCCCCCC(CCC1CCO1)OC(CCCCCCCC)CCC1CCO1.O=S(=O)(O)O.
What is the InChIKey of 2-[3-[1-(oxetan-2-yl)undecan-3-yloxy]undecyl]oxetane;sulfuric acid?
The InChIKey is QHLRGTMWMYXVCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H54O3.H2O4S/c1-3-5-7-9-11-13-15-27(19-17-25-21-23-29-25)31-28(20-18-26-22-24-30-26)16-14-12-10-8-6-4-2;1-5(2,3)4/h25-28H,3-24H2,1-2H3;(H2,1,2,3,4).
What are the key properties of 2-[3-[1-(oxetan-2-yl)undecan-3-yloxy]undecyl]oxetane;sulfuric acid?
2-[3-[1-(oxetan-2-yl)undecan-3-yloxy]undecyl]oxetane;sulfuric acid has a molecular weight of 536.82 g/mol, XLogP of 7.73, 22 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[1-(oxetan-2-yl)undecan-3-yloxy]undecyl]oxetane;sulfuric acid is sourced from PubChem (CID 66820864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).