2-propanoyl-4-oxatetracyclo[6.2.1.02,7.03,5]undec-9-en-6-one

C13H14O3 — CID 5014578

IUPAC2-propanoyl-4-oxatetracyclo[6.2.1.02,7.03,5]undec-9-en-6-one
SMILESCCC(=O)C12C3C=CC(C3)C1C(=O)C1OC12
InChIInChI=1S/C13H14O3/c1-2-8(14)13-7-4-3-6(5-7)9(13)10(15)11-12(13)16-11/h3-4,6-7,9,11-12H,2,5H2,1H3
InChIKeyAQVFGRJXNKXYLX-UHFFFAOYSA-N
MW218.25 g/mol
LogP1.12
Rot. Bonds2

About 2-propanoyl-4-oxatetracyclo[6.2.1.02,7.03,5]undec-9-en-6-one

2-propanoyl-4-oxatetracyclo[6.2.1.02,7.03,5]undec-9-en-6-one (PubChem CID 5014578) has the molecular formula C13H14O3 and a molecular weight of 218.25 g/mol. Its IUPAC name is 2-propanoyl-4-oxatetracyclo[6.2.1.02,7.03,5]undec-9-en-6-one.

Molecular Properties

Compound Name2-propanoyl-4-oxatetracyclo[6.2.1.02,7.03,5]undec-9-en-6-one
PubChem CID5014578
Molecular FormulaC13H14O3
Molecular Weight218.25 g/mol
Exact Mass218.09
IUPAC Name2-propanoyl-4-oxatetracyclo[6.2.1.02,7.03,5]undec-9-en-6-one
SMILESCCC(=O)C12C3C=CC(C3)C1C(=O)C1OC12
InChIInChI=1S/C13H14O3/c1-2-8(14)13-7-4-3-6(5-7)9(13)10(15)11-12(13)16-11/h3-4,6-7,9,11-12H,2,5H2,1H3
InChIKeyAQVFGRJXNKXYLX-UHFFFAOYSA-N
XLogP1.12
TPSA46.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.25
LogP ≤ 51.12
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'}

Analyze 2-propanoyl-4-oxatetracyclo[6.2.1.02,7.03,5]undec-9-en-6-one with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-propanoyl-4-oxatetracyclo[6.2.1.02,7.03,5]undec-9-en-6-one?
The IUPAC name of 2-propanoyl-4-oxatetracyclo[6.2.1.02,7.03,5]undec-9-en-6-one (CID 5014578) is 2-propanoyl-4-oxatetracyclo[6.2.1.02,7.03,5]undec-9-en-6-one.
What is the SMILES notation for 2-propanoyl-4-oxatetracyclo[6.2.1.02,7.03,5]undec-9-en-6-one?
The canonical SMILES for 2-propanoyl-4-oxatetracyclo[6.2.1.02,7.03,5]undec-9-en-6-one is CCC(=O)C12C3C=CC(C3)C1C(=O)C1OC12.
What is the InChIKey of 2-propanoyl-4-oxatetracyclo[6.2.1.02,7.03,5]undec-9-en-6-one?
The InChIKey is AQVFGRJXNKXYLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O3/c1-2-8(14)13-7-4-3-6(5-7)9(13)10(15)11-12(13)16-11/h3-4,6-7,9,11-12H,2,5H2,1H3.
What are the key properties of 2-propanoyl-4-oxatetracyclo[6.2.1.02,7.03,5]undec-9-en-6-one?
2-propanoyl-4-oxatetracyclo[6.2.1.02,7.03,5]undec-9-en-6-one has a molecular weight of 218.25 g/mol, XLogP of 1.12, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propanoyl-4-oxatetracyclo[6.2.1.02,7.03,5]undec-9-en-6-one is sourced from PubChem (CID 5014578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).