(4-propyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)methanol

C9H16O4 — CID 19373389

IUPAC(4-propyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)methanol
SMILESCCCC12COC(CO)(OC1)OC2
InChIInChI=1S/C9H16O4/c1-2-3-8-5-11-9(4-10,12-6-8)13-7-8/h10H,2-7H2,1H3
InChIKeyDBPSNYBUXKQPAG-UHFFFAOYSA-N
MW188.22 g/mol
LogP0.50
Rot. Bonds3

About (4-propyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)methanol

(4-propyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)methanol (PubChem CID 19373389) has the molecular formula C9H16O4 and a molecular weight of 188.22 g/mol. Its IUPAC name is (4-propyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)methanol.

Molecular Properties

Compound Name(4-propyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)methanol
PubChem CID19373389
Molecular FormulaC9H16O4
Molecular Weight188.22 g/mol
Exact Mass188.10
IUPAC Name(4-propyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)methanol
SMILESCCCC12COC(CO)(OC1)OC2
InChIInChI=1S/C9H16O4/c1-2-3-8-5-11-9(4-10,12-6-8)13-7-8/h10H,2-7H2,1H3
InChIKeyDBPSNYBUXKQPAG-UHFFFAOYSA-N
XLogP0.50
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 ≤ 50.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4-propyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)methanol?
The IUPAC name of (4-propyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)methanol (CID 19373389) is (4-propyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)methanol.
What is the SMILES notation for (4-propyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)methanol?
The canonical SMILES for (4-propyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)methanol is CCCC12COC(CO)(OC1)OC2.
What is the InChIKey of (4-propyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)methanol?
The InChIKey is DBPSNYBUXKQPAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O4/c1-2-3-8-5-11-9(4-10,12-6-8)13-7-8/h10H,2-7H2,1H3.
What are the key properties of (4-propyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)methanol?
(4-propyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)methanol has a molecular weight of 188.22 g/mol, XLogP of 0.50, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-propyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)methanol is sourced from PubChem (CID 19373389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).