1-(3-oxobut-1-en-2-yloxy)-4,7-dioxatricyclo[4.4.1.13,9]dodecane-5,8-dione

C14H16O6 — CID 141243867

IUPAC1-(3-oxobut-1-en-2-yloxy)-4,7-dioxatricyclo[4.4.1.13,9]dodecane-5,8-dione
SMILESC=C(OC12CC3CC(C1)C(=O)OC(C2)C(=O)O3)C(C)=O
InChIInChI=1S/C14H16O6/c1-7(15)8(2)20-14-4-9-3-10(5-14)18-13(17)11(6-14)19-12(9)16/h9-11H,2-6H2,1H3
InChIKeyQNUBUCOOFAOZFP-UHFFFAOYSA-N
MW280.28 g/mol
LogP0.89
Rot. Bonds3

About 1-(3-oxobut-1-en-2-yloxy)-4,7-dioxatricyclo[4.4.1.13,9]dodecane-5,8-dione

1-(3-oxobut-1-en-2-yloxy)-4,7-dioxatricyclo[4.4.1.13,9]dodecane-5,8-dione (PubChem CID 141243867) has the molecular formula C14H16O6 and a molecular weight of 280.28 g/mol. Its IUPAC name is 1-(3-oxobut-1-en-2-yloxy)-4,7-dioxatricyclo[4.4.1.13,9]dodecane-5,8-dione.

Molecular Properties

Compound Name1-(3-oxobut-1-en-2-yloxy)-4,7-dioxatricyclo[4.4.1.13,9]dodecane-5,8-dione
PubChem CID141243867
Molecular FormulaC14H16O6
Molecular Weight280.28 g/mol
Exact Mass280.09
IUPAC Name1-(3-oxobut-1-en-2-yloxy)-4,7-dioxatricyclo[4.4.1.13,9]dodecane-5,8-dione
SMILESC=C(OC12CC3CC(C1)C(=O)OC(C2)C(=O)O3)C(C)=O
InChIInChI=1S/C14H16O6/c1-7(15)8(2)20-14-4-9-3-10(5-14)18-13(17)11(6-14)19-12(9)16/h9-11H,2-6H2,1H3
InChIKeyQNUBUCOOFAOZFP-UHFFFAOYSA-N
XLogP0.89
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 50.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3-oxobut-1-en-2-yloxy)-4,7-dioxatricyclo[4.4.1.13,9]dodecane-5,8-dione?
The IUPAC name of 1-(3-oxobut-1-en-2-yloxy)-4,7-dioxatricyclo[4.4.1.13,9]dodecane-5,8-dione (CID 141243867) is 1-(3-oxobut-1-en-2-yloxy)-4,7-dioxatricyclo[4.4.1.13,9]dodecane-5,8-dione.
What is the SMILES notation for 1-(3-oxobut-1-en-2-yloxy)-4,7-dioxatricyclo[4.4.1.13,9]dodecane-5,8-dione?
The canonical SMILES for 1-(3-oxobut-1-en-2-yloxy)-4,7-dioxatricyclo[4.4.1.13,9]dodecane-5,8-dione is C=C(OC12CC3CC(C1)C(=O)OC(C2)C(=O)O3)C(C)=O.
What is the InChIKey of 1-(3-oxobut-1-en-2-yloxy)-4,7-dioxatricyclo[4.4.1.13,9]dodecane-5,8-dione?
The InChIKey is QNUBUCOOFAOZFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O6/c1-7(15)8(2)20-14-4-9-3-10(5-14)18-13(17)11(6-14)19-12(9)16/h9-11H,2-6H2,1H3.
What are the key properties of 1-(3-oxobut-1-en-2-yloxy)-4,7-dioxatricyclo[4.4.1.13,9]dodecane-5,8-dione?
1-(3-oxobut-1-en-2-yloxy)-4,7-dioxatricyclo[4.4.1.13,9]dodecane-5,8-dione has a molecular weight of 280.28 g/mol, XLogP of 0.89, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-oxobut-1-en-2-yloxy)-4,7-dioxatricyclo[4.4.1.13,9]dodecane-5,8-dione is sourced from PubChem (CID 141243867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).