10-but-1-enyl-2,9-dioxatricyclo[5.3.0.01,3]deca-4,6-dien-8-one

C12H12O3 — CID 141017782

IUPAC10-but-1-enyl-2,9-dioxatricyclo[5.3.0.01,3]deca-4,6-dien-8-one
SMILESCCC=CC1OC(=O)C2=CC=CC3OC213
InChIInChI=1S/C12H12O3/c1-2-3-6-9-12-8(11(13)14-9)5-4-7-10(12)15-12/h3-7,9-10H,2H2,1H3
InChIKeyWIYBMRHLPHENFJ-UHFFFAOYSA-N
MW204.22 g/mol
LogP1.51
Rot. Bonds2

About 10-but-1-enyl-2,9-dioxatricyclo[5.3.0.01,3]deca-4,6-dien-8-one

10-but-1-enyl-2,9-dioxatricyclo[5.3.0.01,3]deca-4,6-dien-8-one (PubChem CID 141017782) has the molecular formula C12H12O3 and a molecular weight of 204.22 g/mol. Its IUPAC name is 10-but-1-enyl-2,9-dioxatricyclo[5.3.0.01,3]deca-4,6-dien-8-one.

Molecular Properties

Compound Name10-but-1-enyl-2,9-dioxatricyclo[5.3.0.01,3]deca-4,6-dien-8-one
PubChem CID141017782
Molecular FormulaC12H12O3
Molecular Weight204.22 g/mol
Exact Mass204.08
IUPAC Name10-but-1-enyl-2,9-dioxatricyclo[5.3.0.01,3]deca-4,6-dien-8-one
SMILESCCC=CC1OC(=O)C2=CC=CC3OC213
InChIInChI=1S/C12H12O3/c1-2-3-6-9-12-8(11(13)14-9)5-4-7-10(12)15-12/h3-7,9-10H,2H2,1H3
InChIKeyWIYBMRHLPHENFJ-UHFFFAOYSA-N
XLogP1.51
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.22
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 10-but-1-enyl-2,9-dioxatricyclo[5.3.0.01,3]deca-4,6-dien-8-one?
The IUPAC name of 10-but-1-enyl-2,9-dioxatricyclo[5.3.0.01,3]deca-4,6-dien-8-one (CID 141017782) is 10-but-1-enyl-2,9-dioxatricyclo[5.3.0.01,3]deca-4,6-dien-8-one.
What is the SMILES notation for 10-but-1-enyl-2,9-dioxatricyclo[5.3.0.01,3]deca-4,6-dien-8-one?
The canonical SMILES for 10-but-1-enyl-2,9-dioxatricyclo[5.3.0.01,3]deca-4,6-dien-8-one is CCC=CC1OC(=O)C2=CC=CC3OC213.
What is the InChIKey of 10-but-1-enyl-2,9-dioxatricyclo[5.3.0.01,3]deca-4,6-dien-8-one?
The InChIKey is WIYBMRHLPHENFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O3/c1-2-3-6-9-12-8(11(13)14-9)5-4-7-10(12)15-12/h3-7,9-10H,2H2,1H3.
What are the key properties of 10-but-1-enyl-2,9-dioxatricyclo[5.3.0.01,3]deca-4,6-dien-8-one?
10-but-1-enyl-2,9-dioxatricyclo[5.3.0.01,3]deca-4,6-dien-8-one has a molecular weight of 204.22 g/mol, XLogP of 1.51, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 10-but-1-enyl-2,9-dioxatricyclo[5.3.0.01,3]deca-4,6-dien-8-one is sourced from PubChem (CID 141017782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).