5-methyl-3,6-dioxatricyclo[8.2.1.01,8]tridec-8-ene-2,7-dione

C12H14O4 — CID 166068702

IUPAC5-methyl-3,6-dioxatricyclo[8.2.1.01,8]tridec-8-ene-2,7-dione
SMILESCC1COC(=O)C23CCC(C=C2C(=O)O1)C3
InChIInChI=1S/C12H14O4/c1-7-6-15-11(14)12-3-2-8(5-12)4-9(12)10(13)16-7/h4,7-8H,2-3,5-6H2,1H3
InChIKeyGGJSECXKIYCIOF-UHFFFAOYSA-N
MW222.24 g/mol
LogP1.20
Rot. Bonds

About 5-methyl-3,6-dioxatricyclo[8.2.1.01,8]tridec-8-ene-2,7-dione

5-methyl-3,6-dioxatricyclo[8.2.1.01,8]tridec-8-ene-2,7-dione (PubChem CID 166068702) has the molecular formula C12H14O4 and a molecular weight of 222.24 g/mol. Its IUPAC name is 5-methyl-3,6-dioxatricyclo[8.2.1.01,8]tridec-8-ene-2,7-dione.

Molecular Properties

Compound Name5-methyl-3,6-dioxatricyclo[8.2.1.01,8]tridec-8-ene-2,7-dione
PubChem CID166068702
Molecular FormulaC12H14O4
Molecular Weight222.24 g/mol
Exact Mass222.09
IUPAC Name5-methyl-3,6-dioxatricyclo[8.2.1.01,8]tridec-8-ene-2,7-dione
SMILESCC1COC(=O)C23CCC(C=C2C(=O)O1)C3
InChIInChI=1S/C12H14O4/c1-7-6-15-11(14)12-3-2-8(5-12)4-9(12)10(13)16-7/h4,7-8H,2-3,5-6H2,1H3
InChIKeyGGJSECXKIYCIOF-UHFFFAOYSA-N
XLogP1.20
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 51.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(5S)-5-methyl-1,4-dioxane-2,3-dione
CID 10329318
2,7-dimethyl-5,8-dioxaspiro[2.7]decane-4,9-dione
CID 70018181
bis(2,6-dioxo-3,5-dioxa-4-aluminatricyclo[7.2.1.01,7]dodec-7-en-4-yl) bicyclo[2.2.1]hept-2-ene-1,2-dicarboxylate
CID 141375193
azane;4-methyl-3,6-dioxabicyclo[6.2.2]dodeca-1(10),8,11-triene-2,7-dione
CID 172781607
4-methyl-3,4-dihydro-2,5-benzodioxocine-1,6-dione;4-methyl-1,3-dioxolan-2-one
CID 175599646
3-methyl-2,3-dihydro-1,4-benzodioxepin-5-one
CID 135057032
(3S,8S)-3,8-dimethyl-2,7-dioxaspiro[4.4]nonane-1,6-dione
CID 706401
3,6-dimethyl-3,4,5,6-tetrahydro-2,7-benzodioxecine-1,8-dione
CID 141176159
8-methyl-4-methylidene-2-oxaspiro[4.5]decan-1-one
CID 102244727
(4S,11S)-4,11-dimethyl-11-(methylamino)-3-oxabicyclo[5.3.1]undec-1(10)-en-2-one
CID 145196519
1-ethyl-2-phenylbicyclo[2.2.1]hept-2-ene;furan-2,5-dione
CID 131731368
(3Z,5R)-3-benzylidene-5-methyl-1,4-dioxan-2-one
CID 134855366

Frequently Asked Questions

What is the IUPAC name of 5-methyl-3,6-dioxatricyclo[8.2.1.01,8]tridec-8-ene-2,7-dione?
The IUPAC name of 5-methyl-3,6-dioxatricyclo[8.2.1.01,8]tridec-8-ene-2,7-dione (CID 166068702) is 5-methyl-3,6-dioxatricyclo[8.2.1.01,8]tridec-8-ene-2,7-dione.
What is the SMILES notation for 5-methyl-3,6-dioxatricyclo[8.2.1.01,8]tridec-8-ene-2,7-dione?
The canonical SMILES for 5-methyl-3,6-dioxatricyclo[8.2.1.01,8]tridec-8-ene-2,7-dione is CC1COC(=O)C23CCC(C=C2C(=O)O1)C3.
What is the InChIKey of 5-methyl-3,6-dioxatricyclo[8.2.1.01,8]tridec-8-ene-2,7-dione?
The InChIKey is GGJSECXKIYCIOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O4/c1-7-6-15-11(14)12-3-2-8(5-12)4-9(12)10(13)16-7/h4,7-8H,2-3,5-6H2,1H3.
What are the key properties of 5-methyl-3,6-dioxatricyclo[8.2.1.01,8]tridec-8-ene-2,7-dione?
5-methyl-3,6-dioxatricyclo[8.2.1.01,8]tridec-8-ene-2,7-dione has a molecular weight of 222.24 g/mol, XLogP of 1.20, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3,6-dioxatricyclo[8.2.1.01,8]tridec-8-ene-2,7-dione is sourced from PubChem (CID 166068702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).