1-(3-methyl-2-oxobut-3-enyl)-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

C14H14O4 — CID 177339244

IUPAC1-(3-methyl-2-oxobut-3-enyl)-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESC=C(C)C(=O)CC12C=CC(C1)C1C(=O)OC(=O)C12
InChIInChI=1S/C14H14O4/c1-7(2)9(15)6-14-4-3-8(5-14)10-11(14)13(17)18-12(10)16/h3-4,8,10-11H,1,5-6H2,2H3
InChIKeyHZBXBZKAWXLDAO-UHFFFAOYSA-N
MW246.26 g/mol
LogP1.41
Rot. Bonds3

About 1-(3-methyl-2-oxobut-3-enyl)-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

1-(3-methyl-2-oxobut-3-enyl)-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 177339244) has the molecular formula C14H14O4 and a molecular weight of 246.26 g/mol. Its IUPAC name is 1-(3-methyl-2-oxobut-3-enyl)-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name1-(3-methyl-2-oxobut-3-enyl)-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID177339244
Molecular FormulaC14H14O4
Molecular Weight246.26 g/mol
Exact Mass246.09
IUPAC Name1-(3-methyl-2-oxobut-3-enyl)-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESC=C(C)C(=O)CC12C=CC(C1)C1C(=O)OC(=O)C12
InChIInChI=1S/C14H14O4/c1-7(2)9(15)6-14-4-3-8(5-14)10-11(14)13(17)18-12(10)16/h3-4,8,10-11H,1,5-6H2,2H3
InChIKeyHZBXBZKAWXLDAO-UHFFFAOYSA-N
XLogP1.41
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.26
LogP ≤ 51.41
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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-(3-methyl-2-oxobut-3-enyl)-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione 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
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
(1R,4R,5S,8R,9R)-4,8,11-trimethyl-9-[(Z)-2-methylbut-2-enoyl]-2-oxatricyclo[6.5.0.01,5]tridec-10-ene-3,7-dione
CID 163105526
Methyl-5-Norbornene-2,3-Dicarboxylic Anhydrid
CID 16211650
Ethyl 5-oxotricyclo[5.2.1.0<2,6>]deca-3,8-diene-2-carboxylate
CID 4170118
Ethyl-5-norbornene-2,3-dicarboxylic anhydride
CID 12949034
Butyl-3,6-methylen-1,2,3,6-tetrahydro-phthalsaureanhydrid
CID 54423123
ethyl (2R)-5-oxotricyclo[5.2.1.02,6]deca-3,8-diene-2-carboxylate
CID 58635903
1,6-Dimethyl-5-norbornene-2,3-dicarboxylic anhydride
CID 121224807

Frequently Asked Questions

What is the IUPAC name of 1-(3-methyl-2-oxobut-3-enyl)-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of 1-(3-methyl-2-oxobut-3-enyl)-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 177339244) is 1-(3-methyl-2-oxobut-3-enyl)-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for 1-(3-methyl-2-oxobut-3-enyl)-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for 1-(3-methyl-2-oxobut-3-enyl)-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is C=C(C)C(=O)CC12C=CC(C1)C1C(=O)OC(=O)C12.
What is the InChIKey of 1-(3-methyl-2-oxobut-3-enyl)-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is HZBXBZKAWXLDAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O4/c1-7(2)9(15)6-14-4-3-8(5-14)10-11(14)13(17)18-12(10)16/h3-4,8,10-11H,1,5-6H2,2H3.
What are the key properties of 1-(3-methyl-2-oxobut-3-enyl)-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
1-(3-methyl-2-oxobut-3-enyl)-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 246.26 g/mol, XLogP of 1.41, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methyl-2-oxobut-3-enyl)-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 177339244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).