1,7-diethyl-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione

C13H14O4 — CID 141457638

IUPAC1,7-diethyl-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione
SMILESCCC12C=CC(CC)(C1=O)C1C(=O)OC(=O)C12
InChIInChI=1S/C13H14O4/c1-3-12-5-6-13(4-2,11(12)16)8-7(12)9(14)17-10(8)15/h5-8H,3-4H2,1-2H3
InChIKeyFJHGGHQODUNESI-UHFFFAOYSA-N
MW234.25 g/mol
LogP1.25
Rot. Bonds2

About 1,7-diethyl-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione

1,7-diethyl-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione (PubChem CID 141457638) has the molecular formula C13H14O4 and a molecular weight of 234.25 g/mol. Its IUPAC name is 1,7-diethyl-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione.

Molecular Properties

Compound Name1,7-diethyl-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione
PubChem CID141457638
Molecular FormulaC13H14O4
Molecular Weight234.25 g/mol
Exact Mass234.09
IUPAC Name1,7-diethyl-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione
SMILESCCC12C=CC(CC)(C1=O)C1C(=O)OC(=O)C12
InChIInChI=1S/C13H14O4/c1-3-12-5-6-13(4-2,11(12)16)8-7(12)9(14)17-10(8)15/h5-8H,3-4H2,1-2H3
InChIKeyFJHGGHQODUNESI-UHFFFAOYSA-N
XLogP1.25
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 1,7-diethyl-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione with MolForge

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Related Compounds

Methyl nadic anhydride
CID 32802
3a-Methyl-3a,4,7,7a-tetrahydro-4,7-methano-2-benzofuran-1,3-dione
CID 281947
Methylnadic anhydride
CID 6602188
4'-Oxaspiro(cyclopropane-1,10'-tricyclo(5.2.1.0,2,6)decan)-8'-ene-3',5'-dione
CID 428883
3a,4,7,7a-Tetrahydro-5-methyl-4,7-methanoisobenzofuran-1,3-dione
CID 520186
4-Oxatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione
CID 384298
Methyl-5-Norbornene-2,3-Dicarboxylic Anhydrid
CID 16211650
3a,4,7,7a-Tetrahydro-8-methyl-4,7-methanoisobenzofuran-1,3-dione
CID 20624593
Ethyl-5-norbornene-2,3-dicarboxylic anhydride
CID 12949034
Butyl-3,6-methylen-1,2,3,6-tetrahydro-phthalsaureanhydrid
CID 54423123
5,5-Dimethyl-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-one
CID 59951011
1,6-Dimethyl-5-norbornene-2,3-dicarboxylic anhydride
CID 121224807

Frequently Asked Questions

What is the IUPAC name of 1,7-diethyl-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione?
The IUPAC name of 1,7-diethyl-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione (CID 141457638) is 1,7-diethyl-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione.
What is the SMILES notation for 1,7-diethyl-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione?
The canonical SMILES for 1,7-diethyl-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione is CCC12C=CC(CC)(C1=O)C1C(=O)OC(=O)C12.
What is the InChIKey of 1,7-diethyl-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione?
The InChIKey is FJHGGHQODUNESI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O4/c1-3-12-5-6-13(4-2,11(12)16)8-7(12)9(14)17-10(8)15/h5-8H,3-4H2,1-2H3.
What are the key properties of 1,7-diethyl-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione?
1,7-diethyl-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione has a molecular weight of 234.25 g/mol, XLogP of 1.25, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,7-diethyl-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione is sourced from PubChem (CID 141457638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).