1-butyl-3,5-dimethyl-2,6,7-trioxabicyclo[2.2.1]heptane

C10H18O3 — CID 58954403

IUPAC1-butyl-3,5-dimethyl-2,6,7-trioxabicyclo[2.2.1]heptane
SMILESCCCCC12OC(C)C(O1)C(C)O2
InChIInChI=1S/C10H18O3/c1-4-5-6-10-11-7(2)9(13-10)8(3)12-10/h7-9H,4-6H2,1-3H3
InChIKeyJJVZTOLXBTYVFY-UHFFFAOYSA-N
MW186.25 g/mol
LogP2.05
Rot. Bonds3

About 1-butyl-3,5-dimethyl-2,6,7-trioxabicyclo[2.2.1]heptane

1-butyl-3,5-dimethyl-2,6,7-trioxabicyclo[2.2.1]heptane (PubChem CID 58954403) has the molecular formula C10H18O3 and a molecular weight of 186.25 g/mol. Its IUPAC name is 1-butyl-3,5-dimethyl-2,6,7-trioxabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name1-butyl-3,5-dimethyl-2,6,7-trioxabicyclo[2.2.1]heptane
PubChem CID58954403
Molecular FormulaC10H18O3
Molecular Weight186.25 g/mol
Exact Mass186.13
IUPAC Name1-butyl-3,5-dimethyl-2,6,7-trioxabicyclo[2.2.1]heptane
SMILESCCCCC12OC(C)C(O1)C(C)O2
InChIInChI=1S/C10H18O3/c1-4-5-6-10-11-7(2)9(13-10)8(3)12-10/h7-9H,4-6H2,1-3H3
InChIKeyJJVZTOLXBTYVFY-UHFFFAOYSA-N
XLogP2.05
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.25
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-3,5-dimethyl-2,6,7-trioxabicyclo[2.2.1]heptane?
The IUPAC name of 1-butyl-3,5-dimethyl-2,6,7-trioxabicyclo[2.2.1]heptane (CID 58954403) is 1-butyl-3,5-dimethyl-2,6,7-trioxabicyclo[2.2.1]heptane.
What is the SMILES notation for 1-butyl-3,5-dimethyl-2,6,7-trioxabicyclo[2.2.1]heptane?
The canonical SMILES for 1-butyl-3,5-dimethyl-2,6,7-trioxabicyclo[2.2.1]heptane is CCCCC12OC(C)C(O1)C(C)O2.
What is the InChIKey of 1-butyl-3,5-dimethyl-2,6,7-trioxabicyclo[2.2.1]heptane?
The InChIKey is JJVZTOLXBTYVFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O3/c1-4-5-6-10-11-7(2)9(13-10)8(3)12-10/h7-9H,4-6H2,1-3H3.
What are the key properties of 1-butyl-3,5-dimethyl-2,6,7-trioxabicyclo[2.2.1]heptane?
1-butyl-3,5-dimethyl-2,6,7-trioxabicyclo[2.2.1]heptane has a molecular weight of 186.25 g/mol, XLogP of 2.05, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3,5-dimethyl-2,6,7-trioxabicyclo[2.2.1]heptane is sourced from PubChem (CID 58954403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).