1-(7-oxabicyclo[2.2.1]hept-5-en-2-yl)butane-1,3-dione

C10H12O3 — CID 58901044

IUPAC1-(7-oxabicyclo[2.2.1]hept-5-en-2-yl)butane-1,3-dione
SMILESCC(=O)CC(=O)C1CC2C=CC1O2
InChIInChI=1S/C10H12O3/c1-6(11)4-9(12)8-5-7-2-3-10(8)13-7/h2-3,7-8,10H,4-5H2,1H3
InChIKeyRYAPVYBKKVYQSW-UHFFFAOYSA-N
MW180.20 g/mol
LogP0.88
Rot. Bonds3

About 1-(7-oxabicyclo[2.2.1]hept-5-en-2-yl)butane-1,3-dione

1-(7-oxabicyclo[2.2.1]hept-5-en-2-yl)butane-1,3-dione (PubChem CID 58901044) has the molecular formula C10H12O3 and a molecular weight of 180.20 g/mol. Its IUPAC name is 1-(7-oxabicyclo[2.2.1]hept-5-en-2-yl)butane-1,3-dione.

Molecular Properties

Compound Name1-(7-oxabicyclo[2.2.1]hept-5-en-2-yl)butane-1,3-dione
PubChem CID58901044
Molecular FormulaC10H12O3
Molecular Weight180.20 g/mol
Exact Mass180.08
IUPAC Name1-(7-oxabicyclo[2.2.1]hept-5-en-2-yl)butane-1,3-dione
SMILESCC(=O)CC(=O)C1CC2C=CC1O2
InChIInChI=1S/C10H12O3/c1-6(11)4-9(12)8-5-7-2-3-10(8)13-7/h2-3,7-8,10H,4-5H2,1H3
InChIKeyRYAPVYBKKVYQSW-UHFFFAOYSA-N
XLogP0.88
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.20
LogP ≤ 50.88
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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Frequently Asked Questions

What is the IUPAC name of 1-(7-oxabicyclo[2.2.1]hept-5-en-2-yl)butane-1,3-dione?
The IUPAC name of 1-(7-oxabicyclo[2.2.1]hept-5-en-2-yl)butane-1,3-dione (CID 58901044) is 1-(7-oxabicyclo[2.2.1]hept-5-en-2-yl)butane-1,3-dione.
What is the SMILES notation for 1-(7-oxabicyclo[2.2.1]hept-5-en-2-yl)butane-1,3-dione?
The canonical SMILES for 1-(7-oxabicyclo[2.2.1]hept-5-en-2-yl)butane-1,3-dione is CC(=O)CC(=O)C1CC2C=CC1O2.
What is the InChIKey of 1-(7-oxabicyclo[2.2.1]hept-5-en-2-yl)butane-1,3-dione?
The InChIKey is RYAPVYBKKVYQSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O3/c1-6(11)4-9(12)8-5-7-2-3-10(8)13-7/h2-3,7-8,10H,4-5H2,1H3.
What are the key properties of 1-(7-oxabicyclo[2.2.1]hept-5-en-2-yl)butane-1,3-dione?
1-(7-oxabicyclo[2.2.1]hept-5-en-2-yl)butane-1,3-dione has a molecular weight of 180.20 g/mol, XLogP of 0.88, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-oxabicyclo[2.2.1]hept-5-en-2-yl)butane-1,3-dione is sourced from PubChem (CID 58901044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).