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

C16H26O4 — CID 86688864

IUPACtert-butyl 3-(2-bicyclo[2.2.1]hept-5-enyl)-3-(methoxymethoxy)propanoate
SMILESCOCOC(CC(=O)OC(C)(C)C)C1CC2C=CC1C2
InChIInChI=1S/C16H26O4/c1-16(2,3)20-15(17)9-14(19-10-18-4)13-8-11-5-6-12(13)7-11/h5-6,11-14H,7-10H2,1-4H3
InChIKeyPEJZNARRTPDFEU-UHFFFAOYSA-N
MW282.38 g/mol
LogP2.92
Rot. Bonds6

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

tert-butyl 3-(2-bicyclo[2.2.1]hept-5-enyl)-3-(methoxymethoxy)propanoate (PubChem CID 86688864) has the molecular formula C16H26O4 and a molecular weight of 282.38 g/mol. Its IUPAC name is tert-butyl 3-(2-bicyclo[2.2.1]hept-5-enyl)-3-(methoxymethoxy)propanoate.

Molecular Properties

Compound Nametert-butyl 3-(2-bicyclo[2.2.1]hept-5-enyl)-3-(methoxymethoxy)propanoate
PubChem CID86688864
Molecular FormulaC16H26O4
Molecular Weight282.38 g/mol
Exact Mass282.18
IUPAC Nametert-butyl 3-(2-bicyclo[2.2.1]hept-5-enyl)-3-(methoxymethoxy)propanoate
SMILESCOCOC(CC(=O)OC(C)(C)C)C1CC2C=CC1C2
InChIInChI=1S/C16H26O4/c1-16(2,3)20-15(17)9-14(19-10-18-4)13-8-11-5-6-12(13)7-11/h5-6,11-14H,7-10H2,1-4H3
InChIKeyPEJZNARRTPDFEU-UHFFFAOYSA-N
XLogP2.92
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.38
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze tert-butyl 3-(2-bicyclo[2.2.1]hept-5-enyl)-3-(methoxymethoxy)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-(2-bicyclo[2.2.1]hept-5-enyl)-3-(methoxymethoxy)propanoate?
The IUPAC name of tert-butyl 3-(2-bicyclo[2.2.1]hept-5-enyl)-3-(methoxymethoxy)propanoate (CID 86688864) is tert-butyl 3-(2-bicyclo[2.2.1]hept-5-enyl)-3-(methoxymethoxy)propanoate.
What is the SMILES notation for tert-butyl 3-(2-bicyclo[2.2.1]hept-5-enyl)-3-(methoxymethoxy)propanoate?
The canonical SMILES for tert-butyl 3-(2-bicyclo[2.2.1]hept-5-enyl)-3-(methoxymethoxy)propanoate is COCOC(CC(=O)OC(C)(C)C)C1CC2C=CC1C2.
What is the InChIKey of tert-butyl 3-(2-bicyclo[2.2.1]hept-5-enyl)-3-(methoxymethoxy)propanoate?
The InChIKey is PEJZNARRTPDFEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O4/c1-16(2,3)20-15(17)9-14(19-10-18-4)13-8-11-5-6-12(13)7-11/h5-6,11-14H,7-10H2,1-4H3.
What are the key properties of tert-butyl 3-(2-bicyclo[2.2.1]hept-5-enyl)-3-(methoxymethoxy)propanoate?
tert-butyl 3-(2-bicyclo[2.2.1]hept-5-enyl)-3-(methoxymethoxy)propanoate has a molecular weight of 282.38 g/mol, XLogP of 2.92, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(2-bicyclo[2.2.1]hept-5-enyl)-3-(methoxymethoxy)propanoate is sourced from PubChem (CID 86688864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).