1-methyl-7,8,9-trioxabicyclo[4.2.1]nonane

C7H12O3 — CID 12820287

IUPAC1-methyl-7,8,9-trioxabicyclo[4.2.1]nonane
SMILESCC12CCCCC(OO1)O2
InChIInChI=1S/C7H12O3/c1-7-5-3-2-4-6(8-7)9-10-7/h6H,2-5H2,1H3
InChIKeyIWIQJMIKZMGCIK-UHFFFAOYSA-N
MW144.17 g/mol
LogP1.58
Rot. Bonds

About 1-methyl-7,8,9-trioxabicyclo[4.2.1]nonane

1-methyl-7,8,9-trioxabicyclo[4.2.1]nonane (PubChem CID 12820287) has the molecular formula C7H12O3 and a molecular weight of 144.17 g/mol. Its IUPAC name is 1-methyl-7,8,9-trioxabicyclo[4.2.1]nonane.

Molecular Properties

Compound Name1-methyl-7,8,9-trioxabicyclo[4.2.1]nonane
PubChem CID12820287
Molecular FormulaC7H12O3
Molecular Weight144.17 g/mol
Exact Mass144.08
IUPAC Name1-methyl-7,8,9-trioxabicyclo[4.2.1]nonane
SMILESCC12CCCCC(OO1)O2
InChIInChI=1S/C7H12O3/c1-7-5-3-2-4-6(8-7)9-10-7/h6H,2-5H2,1H3
InChIKeyIWIQJMIKZMGCIK-UHFFFAOYSA-N
XLogP1.58
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.17
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 123644180
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CID 15040523
8a-methyl-2,3,4,4a,5,6,7,8-octahydrochromene
CID 58800826
(3aR,7aR)-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-1-benzofuran
CID 11469119
(3aR,7aS)-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-1-benzofuran
CID 124636274
(1R,5S)-1,5-dimethyl-6,7,8-trioxabicyclo[3.2.1]octane
CID 11819178
(1R,5S,7R)-5,7-dimethyl-6,8-dioxabicyclo[3.2.1]octane
CID 12644663
5-methyl-6,8-dioxabicyclo[3.2.1]octane
CID 13296222
CID 173459900
CID 173459900
4-methyl-1,2-dioxaspiro[2.5]octane
CID 15728156
1,2-dibromo-1-methylcyclooctane
CID 18443823
cis-(1R,2R)-1-bromo-2-fluoro-1-methylcyclohexane
CID 14433721

Frequently Asked Questions

What is the IUPAC name of 1-methyl-7,8,9-trioxabicyclo[4.2.1]nonane?
The IUPAC name of 1-methyl-7,8,9-trioxabicyclo[4.2.1]nonane (CID 12820287) is 1-methyl-7,8,9-trioxabicyclo[4.2.1]nonane.
What is the SMILES notation for 1-methyl-7,8,9-trioxabicyclo[4.2.1]nonane?
The canonical SMILES for 1-methyl-7,8,9-trioxabicyclo[4.2.1]nonane is CC12CCCCC(OO1)O2.
What is the InChIKey of 1-methyl-7,8,9-trioxabicyclo[4.2.1]nonane?
The InChIKey is IWIQJMIKZMGCIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O3/c1-7-5-3-2-4-6(8-7)9-10-7/h6H,2-5H2,1H3.
What are the key properties of 1-methyl-7,8,9-trioxabicyclo[4.2.1]nonane?
1-methyl-7,8,9-trioxabicyclo[4.2.1]nonane has a molecular weight of 144.17 g/mol, XLogP of 1.58, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-7,8,9-trioxabicyclo[4.2.1]nonane is sourced from PubChem (CID 12820287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).