prop-2-enyl (3aR,6aS)-2-oxo-3,3a,4,6a-tetrahydro-1H-pentalene-1-carboxylate

C12H14O3 — CID 24767237

IUPACprop-2-enyl (3aR,6aS)-2-oxo-3,3a,4,6a-tetrahydro-1H-pentalene-1-carboxylate
SMILESC=CCOC(=O)C1C(=O)C[C@H]2CC=C[C@@H]12
InChIInChI=1S/C12H14O3/c1-2-6-15-12(14)11-9-5-3-4-8(9)7-10(11)13/h2-3,5,8-9,11H,1,4,6-7H2/t8-,9-,11?/m1/s1
InChIKeySVIHEKORECUOOX-RUZZIDMASA-N
MW206.24 g/mol
LogP1.50
Rot. Bonds3

About prop-2-enyl (3aR,6aS)-2-oxo-3,3a,4,6a-tetrahydro-1H-pentalene-1-carboxylate

prop-2-enyl (3aR,6aS)-2-oxo-3,3a,4,6a-tetrahydro-1H-pentalene-1-carboxylate (PubChem CID 24767237) has the molecular formula C12H14O3 and a molecular weight of 206.24 g/mol. Its IUPAC name is prop-2-enyl (3aR,6aS)-2-oxo-3,3a,4,6a-tetrahydro-1H-pentalene-1-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl (3aR,6aS)-2-oxo-3,3a,4,6a-tetrahydro-1H-pentalene-1-carboxylate
PubChem CID24767237
Molecular FormulaC12H14O3
Molecular Weight206.24 g/mol
Exact Mass206.09
IUPAC Nameprop-2-enyl (3aR,6aS)-2-oxo-3,3a,4,6a-tetrahydro-1H-pentalene-1-carboxylate
SMILESC=CCOC(=O)C1C(=O)C[C@H]2CC=C[C@@H]12
InChIInChI=1S/C12H14O3/c1-2-6-15-12(14)11-9-5-3-4-8(9)7-10(11)13/h2-3,5,8-9,11H,1,4,6-7H2/t8-,9-,11?/m1/s1
InChIKeySVIHEKORECUOOX-RUZZIDMASA-N
XLogP1.50
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.24
LogP ≤ 51.50
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'}

Analyze prop-2-enyl (3aR,6aS)-2-oxo-3,3a,4,6a-tetrahydro-1H-pentalene-1-carboxylate 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 prop-2-enyl (3aR,6aS)-2-oxo-3,3a,4,6a-tetrahydro-1H-pentalene-1-carboxylate?
The IUPAC name of prop-2-enyl (3aR,6aS)-2-oxo-3,3a,4,6a-tetrahydro-1H-pentalene-1-carboxylate (CID 24767237) is prop-2-enyl (3aR,6aS)-2-oxo-3,3a,4,6a-tetrahydro-1H-pentalene-1-carboxylate.
What is the SMILES notation for prop-2-enyl (3aR,6aS)-2-oxo-3,3a,4,6a-tetrahydro-1H-pentalene-1-carboxylate?
The canonical SMILES for prop-2-enyl (3aR,6aS)-2-oxo-3,3a,4,6a-tetrahydro-1H-pentalene-1-carboxylate is C=CCOC(=O)C1C(=O)C[C@H]2CC=C[C@@H]12.
What is the InChIKey of prop-2-enyl (3aR,6aS)-2-oxo-3,3a,4,6a-tetrahydro-1H-pentalene-1-carboxylate?
The InChIKey is SVIHEKORECUOOX-RUZZIDMASA-N. The full InChI is InChI=1S/C12H14O3/c1-2-6-15-12(14)11-9-5-3-4-8(9)7-10(11)13/h2-3,5,8-9,11H,1,4,6-7H2/t8-,9-,11?/m1/s1.
What are the key properties of prop-2-enyl (3aR,6aS)-2-oxo-3,3a,4,6a-tetrahydro-1H-pentalene-1-carboxylate?
prop-2-enyl (3aR,6aS)-2-oxo-3,3a,4,6a-tetrahydro-1H-pentalene-1-carboxylate has a molecular weight of 206.24 g/mol, XLogP of 1.50, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (3aR,6aS)-2-oxo-3,3a,4,6a-tetrahydro-1H-pentalene-1-carboxylate is sourced from PubChem (CID 24767237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).