1,4,4,5,5-pentamethyl-2,8,10-trioxabicyclo[5.2.1]decan-3-one

C12H20O4 — CID 69413279

IUPAC1,4,4,5,5-pentamethyl-2,8,10-trioxabicyclo[5.2.1]decan-3-one
SMILESCC12COC(CC(C)(C)C(C)(C)C(=O)O1)O2
InChIInChI=1S/C12H20O4/c1-10(2)6-8-14-7-12(5,15-8)16-9(13)11(10,3)4/h8H,6-7H2,1-5H3
InChIKeyZYRXQYIDALTFSP-UHFFFAOYSA-N
MW228.29 g/mol
LogP2.07
Rot. Bonds

About 1,4,4,5,5-pentamethyl-2,8,10-trioxabicyclo[5.2.1]decan-3-one

1,4,4,5,5-pentamethyl-2,8,10-trioxabicyclo[5.2.1]decan-3-one (PubChem CID 69413279) has the molecular formula C12H20O4 and a molecular weight of 228.29 g/mol. Its IUPAC name is 1,4,4,5,5-pentamethyl-2,8,10-trioxabicyclo[5.2.1]decan-3-one.

Molecular Properties

Compound Name1,4,4,5,5-pentamethyl-2,8,10-trioxabicyclo[5.2.1]decan-3-one
PubChem CID69413279
Molecular FormulaC12H20O4
Molecular Weight228.29 g/mol
Exact Mass228.14
IUPAC Name1,4,4,5,5-pentamethyl-2,8,10-trioxabicyclo[5.2.1]decan-3-one
SMILESCC12COC(CC(C)(C)C(C)(C)C(=O)O1)O2
InChIInChI=1S/C12H20O4/c1-10(2)6-8-14-7-12(5,15-8)16-9(13)11(10,3)4/h8H,6-7H2,1-5H3
InChIKeyZYRXQYIDALTFSP-UHFFFAOYSA-N
XLogP2.07
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2,2,3,3,5-pentamethylcyclopentan-1-one
CID 86146438
3,3-dimethyl-1-oxaspiro[3.6]decan-2-one
CID 14540537
5-fluoro-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 10997358
4,4,5,5-tetramethyloxolan-2-one
CID 547832
5,5-dimethyltrioxane-4,6-dione
CID 57073887
3,3,4,4,5-pentamethyl-5-propyloxolan-2-one
CID 21402914
3,3-dimethyl-2,4-dioxaspiro[5.6]dodec-9-ene-1,5-dione
CID 172588066
3-hydroxy-5,5-dimethyloxan-2-one
CID 70489948
3,3-dimethyl-5-(trifluoromethyl)oxolan-2-one
CID 11095248
(4R)-4-(dichloromethyl)-4-methyloxetan-2-one
CID 131848322
3-hydroxy-6-methyl-4-oxatricyclo[4.2.1.03,7]nonan-5-one
CID 5252436
3,3,4,4-tetramethyl-oxacyclopentadecan-2-one
CID 150459671

Frequently Asked Questions

What is the IUPAC name of 1,4,4,5,5-pentamethyl-2,8,10-trioxabicyclo[5.2.1]decan-3-one?
The IUPAC name of 1,4,4,5,5-pentamethyl-2,8,10-trioxabicyclo[5.2.1]decan-3-one (CID 69413279) is 1,4,4,5,5-pentamethyl-2,8,10-trioxabicyclo[5.2.1]decan-3-one.
What is the SMILES notation for 1,4,4,5,5-pentamethyl-2,8,10-trioxabicyclo[5.2.1]decan-3-one?
The canonical SMILES for 1,4,4,5,5-pentamethyl-2,8,10-trioxabicyclo[5.2.1]decan-3-one is CC12COC(CC(C)(C)C(C)(C)C(=O)O1)O2.
What is the InChIKey of 1,4,4,5,5-pentamethyl-2,8,10-trioxabicyclo[5.2.1]decan-3-one?
The InChIKey is ZYRXQYIDALTFSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O4/c1-10(2)6-8-14-7-12(5,15-8)16-9(13)11(10,3)4/h8H,6-7H2,1-5H3.
What are the key properties of 1,4,4,5,5-pentamethyl-2,8,10-trioxabicyclo[5.2.1]decan-3-one?
1,4,4,5,5-pentamethyl-2,8,10-trioxabicyclo[5.2.1]decan-3-one has a molecular weight of 228.29 g/mol, XLogP of 2.07, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4,4,5,5-pentamethyl-2,8,10-trioxabicyclo[5.2.1]decan-3-one is sourced from PubChem (CID 69413279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).