8-ethyl-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

C11H12O3 — CID 12949032

IUPAC8-ethyl-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCCC1=CC2CC1C1C(=O)OC(=O)C21
InChIInChI=1S/C11H12O3/c1-2-5-3-6-4-7(5)9-8(6)10(12)14-11(9)13/h3,6-9H,2,4H2,1H3
InChIKeyPDEBHQURGDJPCH-UHFFFAOYSA-N
MW192.21 g/mol
LogP1.29
Rot. Bonds1

About 8-ethyl-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

8-ethyl-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 12949032) has the molecular formula C11H12O3 and a molecular weight of 192.21 g/mol. Its IUPAC name is 8-ethyl-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name8-ethyl-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID12949032
Molecular FormulaC11H12O3
Molecular Weight192.21 g/mol
Exact Mass192.08
IUPAC Name8-ethyl-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCCC1=CC2CC1C1C(=O)OC(=O)C21
InChIInChI=1S/C11H12O3/c1-2-5-3-6-4-7(5)9-8(6)10(12)14-11(9)13/h3,6-9H,2,4H2,1H3
InChIKeyPDEBHQURGDJPCH-UHFFFAOYSA-N
XLogP1.29
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.21
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

826-62-0
CID 13223
Methyl nadic anhydride
CID 32802
Carbic anhydride
CID 2723766
Himic anhydride
CID 637794
1,3-Isobenzofurandione, 3a,4,7,7a-tetrahydro-5-(4-methyl-3-penten-1-yl)-
CID 122486
5-(2,5-Dioxotetrahydrofuryl)-3-methyl-3-cyclohexene-1,2-dicarboxylic anhydride
CID 175380
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-4,7-methano-2-benzofuran-1(3H)-one
CID 262983
3a,4,7,7a-Tetrahydro-5-methyl-4,7-methanoisobenzofuran-1,3-dione
CID 520186
(2R,3aS,7aR)-3,3,6-trimethylspiro[3a,4,5,7a-tetrahydro-1H-indene-2,3'-oxolane]-2'-one
CID 23425006

Frequently Asked Questions

What is the IUPAC name of 8-ethyl-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of 8-ethyl-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 12949032) is 8-ethyl-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for 8-ethyl-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for 8-ethyl-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is CCC1=CC2CC1C1C(=O)OC(=O)C21.
What is the InChIKey of 8-ethyl-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is PDEBHQURGDJPCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O3/c1-2-5-3-6-4-7(5)9-8(6)10(12)14-11(9)13/h3,6-9H,2,4H2,1H3.
What are the key properties of 8-ethyl-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
8-ethyl-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 192.21 g/mol, XLogP of 1.29, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-ethyl-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 12949032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).