1,5,5-trimethyl-3,8,9-trioxabicyclo[4.2.1]nonane

C9H16O3 — CID 537625

IUPAC1,5,5-trimethyl-3,8,9-trioxabicyclo[4.2.1]nonane
SMILESCC12COCC(C)(C)C(CO1)O2
InChIInChI=1S/C9H16O3/c1-8(2)5-10-6-9(3)11-4-7(8)12-9/h7H,4-6H2,1-3H3
InChIKeyIPRFFWITMANHQM-UHFFFAOYSA-N
MW172.22 g/mol
LogP1.17
Rot. Bonds

About 1,5,5-trimethyl-3,8,9-trioxabicyclo[4.2.1]nonane

1,5,5-trimethyl-3,8,9-trioxabicyclo[4.2.1]nonane (PubChem CID 537625) has the molecular formula C9H16O3 and a molecular weight of 172.22 g/mol. Its IUPAC name is 1,5,5-trimethyl-3,8,9-trioxabicyclo[4.2.1]nonane.

Molecular Properties

Compound Name1,5,5-trimethyl-3,8,9-trioxabicyclo[4.2.1]nonane
PubChem CID537625
Molecular FormulaC9H16O3
Molecular Weight172.22 g/mol
Exact Mass172.11
IUPAC Name1,5,5-trimethyl-3,8,9-trioxabicyclo[4.2.1]nonane
SMILESCC12COCC(C)(C)C(CO1)O2
InChIInChI=1S/C9H16O3/c1-8(2)5-10-6-9(3)11-4-7(8)12-9/h7H,4-6H2,1-3H3
InChIKeyIPRFFWITMANHQM-UHFFFAOYSA-N
XLogP1.17
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.22
LogP ≤ 51.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,5,5-trimethyl-3,8,9-trioxabicyclo[4.2.1]nonane?
The IUPAC name of 1,5,5-trimethyl-3,8,9-trioxabicyclo[4.2.1]nonane (CID 537625) is 1,5,5-trimethyl-3,8,9-trioxabicyclo[4.2.1]nonane.
What is the SMILES notation for 1,5,5-trimethyl-3,8,9-trioxabicyclo[4.2.1]nonane?
The canonical SMILES for 1,5,5-trimethyl-3,8,9-trioxabicyclo[4.2.1]nonane is CC12COCC(C)(C)C(CO1)O2.
What is the InChIKey of 1,5,5-trimethyl-3,8,9-trioxabicyclo[4.2.1]nonane?
The InChIKey is IPRFFWITMANHQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O3/c1-8(2)5-10-6-9(3)11-4-7(8)12-9/h7H,4-6H2,1-3H3.
What are the key properties of 1,5,5-trimethyl-3,8,9-trioxabicyclo[4.2.1]nonane?
1,5,5-trimethyl-3,8,9-trioxabicyclo[4.2.1]nonane has a molecular weight of 172.22 g/mol, XLogP of 1.17, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5,5-trimethyl-3,8,9-trioxabicyclo[4.2.1]nonane is sourced from PubChem (CID 537625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).