tert-butyl 2-[(1S,5R)-3-propyl-6-bicyclo[3.2.0]hept-3-enylidene]acetate

C16H24O2 — CID 86646125

IUPACtert-butyl 2-[(1S,5R)-3-propyl-6-bicyclo[3.2.0]hept-3-enylidene]acetate
SMILESCCCC1=C[C@@H]2C(=CC(=O)OC(C)(C)C)C[C@@H]2C1
InChIInChI=1S/C16H24O2/c1-5-6-11-7-12-9-13(14(12)8-11)10-15(17)18-16(2,3)4/h8,10,12,14H,5-7,9H2,1-4H3/t12-,14-/m0/s1
InChIKeyVRWLBIDVBIONFN-JSGCOSHPSA-N
MW248.37 g/mol
LogP4.02
Rot. Bonds3

About tert-butyl 2-[(1S,5R)-3-propyl-6-bicyclo[3.2.0]hept-3-enylidene]acetate

tert-butyl 2-[(1S,5R)-3-propyl-6-bicyclo[3.2.0]hept-3-enylidene]acetate (PubChem CID 86646125) has the molecular formula C16H24O2 and a molecular weight of 248.37 g/mol. Its IUPAC name is tert-butyl 2-[(1S,5R)-3-propyl-6-bicyclo[3.2.0]hept-3-enylidene]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(1S,5R)-3-propyl-6-bicyclo[3.2.0]hept-3-enylidene]acetate
PubChem CID86646125
Molecular FormulaC16H24O2
Molecular Weight248.37 g/mol
Exact Mass248.18
IUPAC Nametert-butyl 2-[(1S,5R)-3-propyl-6-bicyclo[3.2.0]hept-3-enylidene]acetate
SMILESCCCC1=C[C@@H]2C(=CC(=O)OC(C)(C)C)C[C@@H]2C1
InChIInChI=1S/C16H24O2/c1-5-6-11-7-12-9-13(14(12)8-11)10-15(17)18-16(2,3)4/h8,10,12,14H,5-7,9H2,1-4H3/t12-,14-/m0/s1
InChIKeyVRWLBIDVBIONFN-JSGCOSHPSA-N
XLogP4.02
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.37
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze tert-butyl 2-[(1S,5R)-3-propyl-6-bicyclo[3.2.0]hept-3-enylidene]acetate 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 tert-butyl 2-[(1S,5R)-3-propyl-6-bicyclo[3.2.0]hept-3-enylidene]acetate?
The IUPAC name of tert-butyl 2-[(1S,5R)-3-propyl-6-bicyclo[3.2.0]hept-3-enylidene]acetate (CID 86646125) is tert-butyl 2-[(1S,5R)-3-propyl-6-bicyclo[3.2.0]hept-3-enylidene]acetate.
What is the SMILES notation for tert-butyl 2-[(1S,5R)-3-propyl-6-bicyclo[3.2.0]hept-3-enylidene]acetate?
The canonical SMILES for tert-butyl 2-[(1S,5R)-3-propyl-6-bicyclo[3.2.0]hept-3-enylidene]acetate is CCCC1=C[C@@H]2C(=CC(=O)OC(C)(C)C)C[C@@H]2C1.
What is the InChIKey of tert-butyl 2-[(1S,5R)-3-propyl-6-bicyclo[3.2.0]hept-3-enylidene]acetate?
The InChIKey is VRWLBIDVBIONFN-JSGCOSHPSA-N. The full InChI is InChI=1S/C16H24O2/c1-5-6-11-7-12-9-13(14(12)8-11)10-15(17)18-16(2,3)4/h8,10,12,14H,5-7,9H2,1-4H3/t12-,14-/m0/s1.
What are the key properties of tert-butyl 2-[(1S,5R)-3-propyl-6-bicyclo[3.2.0]hept-3-enylidene]acetate?
tert-butyl 2-[(1S,5R)-3-propyl-6-bicyclo[3.2.0]hept-3-enylidene]acetate has a molecular weight of 248.37 g/mol, XLogP of 4.02, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(1S,5R)-3-propyl-6-bicyclo[3.2.0]hept-3-enylidene]acetate is sourced from PubChem (CID 86646125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).