ethane;methane;4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

C13H22O3 — CID 159354457

IUPACethane;methane;4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESC.C.CC.O=C1OC(=O)C2C3C=CC(C3)C12
InChIInChI=1S/C9H8O3.C2H6.2CH4/c10-8-6-4-1-2-5(3-4)7(6)9(11)12-8;1-2;;/h1-2,4-7H,3H2;1-2H3;2*1H4
InChIKeyLHTCTYMWWJPXQM-UHFFFAOYSA-N
MW226.32 g/mol
LogP2.81
Rot. Bonds

About ethane;methane;4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

ethane;methane;4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 159354457) has the molecular formula C13H22O3 and a molecular weight of 226.32 g/mol. Its IUPAC name is ethane;methane;4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Nameethane;methane;4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID159354457
Molecular FormulaC13H22O3
Molecular Weight226.32 g/mol
Exact Mass226.16
IUPAC Nameethane;methane;4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESC.C.CC.O=C1OC(=O)C2C3C=CC(C3)C12
InChIInChI=1S/C9H8O3.C2H6.2CH4/c10-8-6-4-1-2-5(3-4)7(6)9(11)12-8;1-2;;/h1-2,4-7H,3H2;1-2H3;2*1H4
InChIKeyLHTCTYMWWJPXQM-UHFFFAOYSA-N
XLogP2.81
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 52.81
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'}

Analyze ethane;methane;4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1R,2S,6S)-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 135037907
3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione;ethane;4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 167583622
2H-furan-5-one;4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 159999281
(9Z)-4-oxatricyclo[5.4.2.02,6]trideca-9,12-diene-3,5-dione
CID 87612264
(1R,2R,6R,7S)-4-oxatricyclo[5.3.2.02,6]dodec-11-ene-3,5-dione
CID 98554356
3-methylideneoxolane-2,5-dione;4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 88783743
(5Z)-5-butan-2-ylidene-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-one
CID 173487443
(1S,2R,4S,5R,8S,9S,11S,12R)-pentacyclo[10.2.1.15,8.02,11.04,9]hexadeca-6,13-diene-3,10-dione
CID 11889790
(2S,4S,5S,8S,9R,11R)-pentacyclo[10.2.1.15,8.02,11.04,9]hexadeca-6,13-diene-3,10-dione
CID 132540584
ethane;4-methyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione;tritiomethane
CID 91005858
(1S,2R,5R,6S,7R)-5-methyl-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-one
CID 14134914
(1S,2R,6R,7R)-8-methyl-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98048250

Frequently Asked Questions

What is the IUPAC name of ethane;methane;4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of ethane;methane;4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 159354457) is ethane;methane;4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for ethane;methane;4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for ethane;methane;4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is C.C.CC.O=C1OC(=O)C2C3C=CC(C3)C12.
What is the InChIKey of ethane;methane;4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is LHTCTYMWWJPXQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O3.C2H6.2CH4/c10-8-6-4-1-2-5(3-4)7(6)9(11)12-8;1-2;;/h1-2,4-7H,3H2;1-2H3;2*1H4.
What are the key properties of ethane;methane;4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
ethane;methane;4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 226.32 g/mol, XLogP of 2.81, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methane;4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 159354457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).