2-(2,6,7-trioxabicyclo[2.2.2]octan-1-yl)butan-1-ol

C9H16O4 — CID 116986924

IUPAC2-(2,6,7-trioxabicyclo[2.2.2]octan-1-yl)butan-1-ol
SMILESCCC(CO)C12OCC(CO1)CO2
InChIInChI=1S/C9H16O4/c1-2-8(3-10)9-11-4-7(5-12-9)6-13-9/h7-8,10H,2-6H2,1H3
InChIKeyRLNHKPPSANTDMY-UHFFFAOYSA-N
MW188.22 g/mol
LogP0.35
Rot. Bonds3

About 2-(2,6,7-trioxabicyclo[2.2.2]octan-1-yl)butan-1-ol

2-(2,6,7-trioxabicyclo[2.2.2]octan-1-yl)butan-1-ol (PubChem CID 116986924) has the molecular formula C9H16O4 and a molecular weight of 188.22 g/mol. Its IUPAC name is 2-(2,6,7-trioxabicyclo[2.2.2]octan-1-yl)butan-1-ol.

Molecular Properties

Compound Name2-(2,6,7-trioxabicyclo[2.2.2]octan-1-yl)butan-1-ol
PubChem CID116986924
Molecular FormulaC9H16O4
Molecular Weight188.22 g/mol
Exact Mass188.10
IUPAC Name2-(2,6,7-trioxabicyclo[2.2.2]octan-1-yl)butan-1-ol
SMILESCCC(CO)C12OCC(CO1)CO2
InChIInChI=1S/C9H16O4/c1-2-8(3-10)9-11-4-7(5-12-9)6-13-9/h7-8,10H,2-6H2,1H3
InChIKeyRLNHKPPSANTDMY-UHFFFAOYSA-N
XLogP0.35
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.22
LogP ≤ 50.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2,6,7-trioxabicyclo[2.2.2]octan-1-yl)butan-1-ol?
The IUPAC name of 2-(2,6,7-trioxabicyclo[2.2.2]octan-1-yl)butan-1-ol (CID 116986924) is 2-(2,6,7-trioxabicyclo[2.2.2]octan-1-yl)butan-1-ol.
What is the SMILES notation for 2-(2,6,7-trioxabicyclo[2.2.2]octan-1-yl)butan-1-ol?
The canonical SMILES for 2-(2,6,7-trioxabicyclo[2.2.2]octan-1-yl)butan-1-ol is CCC(CO)C12OCC(CO1)CO2.
What is the InChIKey of 2-(2,6,7-trioxabicyclo[2.2.2]octan-1-yl)butan-1-ol?
The InChIKey is RLNHKPPSANTDMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O4/c1-2-8(3-10)9-11-4-7(5-12-9)6-13-9/h7-8,10H,2-6H2,1H3.
What are the key properties of 2-(2,6,7-trioxabicyclo[2.2.2]octan-1-yl)butan-1-ol?
2-(2,6,7-trioxabicyclo[2.2.2]octan-1-yl)butan-1-ol has a molecular weight of 188.22 g/mol, XLogP of 0.35, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6,7-trioxabicyclo[2.2.2]octan-1-yl)butan-1-ol is sourced from PubChem (CID 116986924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).