tert-butyl 3-acetyloxy-3-(2-bicyclo[2.2.1]hept-5-enyl)propanoate

C16H24O4 — CID 15508716

IUPACtert-butyl 3-acetyloxy-3-(2-bicyclo[2.2.1]hept-5-enyl)propanoate
SMILESCC(=O)OC(CC(=O)OC(C)(C)C)C1CC2C=CC1C2
InChIInChI=1S/C16H24O4/c1-10(17)19-14(9-15(18)20-16(2,3)4)13-8-11-5-6-12(13)7-11/h5-6,11-14H,7-9H2,1-4H3
InChIKeyIFLRAYASGBBBKY-UHFFFAOYSA-N
MW280.36 g/mol
LogP2.86
Rot. Bonds4

About tert-butyl 3-acetyloxy-3-(2-bicyclo[2.2.1]hept-5-enyl)propanoate

tert-butyl 3-acetyloxy-3-(2-bicyclo[2.2.1]hept-5-enyl)propanoate (PubChem CID 15508716) has the molecular formula C16H24O4 and a molecular weight of 280.36 g/mol. Its IUPAC name is tert-butyl 3-acetyloxy-3-(2-bicyclo[2.2.1]hept-5-enyl)propanoate.

Molecular Properties

Compound Nametert-butyl 3-acetyloxy-3-(2-bicyclo[2.2.1]hept-5-enyl)propanoate
PubChem CID15508716
Molecular FormulaC16H24O4
Molecular Weight280.36 g/mol
Exact Mass280.17
IUPAC Nametert-butyl 3-acetyloxy-3-(2-bicyclo[2.2.1]hept-5-enyl)propanoate
SMILESCC(=O)OC(CC(=O)OC(C)(C)C)C1CC2C=CC1C2
InChIInChI=1S/C16H24O4/c1-10(17)19-14(9-15(18)20-16(2,3)4)13-8-11-5-6-12(13)7-11/h5-6,11-14H,7-9H2,1-4H3
InChIKeyIFLRAYASGBBBKY-UHFFFAOYSA-N
XLogP2.86
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.36
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl 3-acetyloxy-3-(2-bicyclo[2.2.1]hept-5-enyl)propanoate 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 3-acetyloxy-3-(2-bicyclo[2.2.1]hept-5-enyl)propanoate?
The IUPAC name of tert-butyl 3-acetyloxy-3-(2-bicyclo[2.2.1]hept-5-enyl)propanoate (CID 15508716) is tert-butyl 3-acetyloxy-3-(2-bicyclo[2.2.1]hept-5-enyl)propanoate.
What is the SMILES notation for tert-butyl 3-acetyloxy-3-(2-bicyclo[2.2.1]hept-5-enyl)propanoate?
The canonical SMILES for tert-butyl 3-acetyloxy-3-(2-bicyclo[2.2.1]hept-5-enyl)propanoate is CC(=O)OC(CC(=O)OC(C)(C)C)C1CC2C=CC1C2.
What is the InChIKey of tert-butyl 3-acetyloxy-3-(2-bicyclo[2.2.1]hept-5-enyl)propanoate?
The InChIKey is IFLRAYASGBBBKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O4/c1-10(17)19-14(9-15(18)20-16(2,3)4)13-8-11-5-6-12(13)7-11/h5-6,11-14H,7-9H2,1-4H3.
What are the key properties of tert-butyl 3-acetyloxy-3-(2-bicyclo[2.2.1]hept-5-enyl)propanoate?
tert-butyl 3-acetyloxy-3-(2-bicyclo[2.2.1]hept-5-enyl)propanoate has a molecular weight of 280.36 g/mol, XLogP of 2.86, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-acetyloxy-3-(2-bicyclo[2.2.1]hept-5-enyl)propanoate is sourced from PubChem (CID 15508716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).