ethyl (1R,2R,5R,6R)-4-butyl-8-oxotricyclo[4.2.1.02,5]non-3-ene-3-carboxylate

C16H22O3 — CID 11687570

IUPACethyl (1R,2R,5R,6R)-4-butyl-8-oxotricyclo[4.2.1.02,5]non-3-ene-3-carboxylate
SMILESCCCCC1=C(C(=O)OCC)[C@@H]2[C@H]1[C@H]1CC(=O)[C@@H]2C1
InChIInChI=1S/C16H22O3/c1-3-5-6-10-13-9-7-11(12(17)8-9)14(13)15(10)16(18)19-4-2/h9,11,13-14H,3-8H2,1-2H3/t9-,11+,13+,14+/m1/s1
InChIKeyAWGLKGCGMUMCPZ-OJDJGZDQSA-N
MW262.35 g/mol
LogP2.89
Rot. Bonds5

About ethyl (1R,2R,5R,6R)-4-butyl-8-oxotricyclo[4.2.1.02,5]non-3-ene-3-carboxylate

ethyl (1R,2R,5R,6R)-4-butyl-8-oxotricyclo[4.2.1.02,5]non-3-ene-3-carboxylate (PubChem CID 11687570) has the molecular formula C16H22O3 and a molecular weight of 262.35 g/mol. Its IUPAC name is ethyl (1R,2R,5R,6R)-4-butyl-8-oxotricyclo[4.2.1.02,5]non-3-ene-3-carboxylate.

Molecular Properties

Compound Nameethyl (1R,2R,5R,6R)-4-butyl-8-oxotricyclo[4.2.1.02,5]non-3-ene-3-carboxylate
PubChem CID11687570
Molecular FormulaC16H22O3
Molecular Weight262.35 g/mol
Exact Mass262.16
IUPAC Nameethyl (1R,2R,5R,6R)-4-butyl-8-oxotricyclo[4.2.1.02,5]non-3-ene-3-carboxylate
SMILESCCCCC1=C(C(=O)OCC)[C@@H]2[C@H]1[C@H]1CC(=O)[C@@H]2C1
InChIInChI=1S/C16H22O3/c1-3-5-6-10-13-9-7-11(12(17)8-9)14(13)15(10)16(18)19-4-2/h9,11,13-14H,3-8H2,1-2H3/t9-,11+,13+,14+/m1/s1
InChIKeyAWGLKGCGMUMCPZ-OJDJGZDQSA-N
XLogP2.89
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze ethyl (1R,2R,5R,6R)-4-butyl-8-oxotricyclo[4.2.1.02,5]non-3-ene-3-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

ethyl (1S,2R,5R,6S)-3,11-dioxotricyclo[4.4.1.12,5]dodeca-7,9-diene-8-carboxylate
CID 11425444
ethyl (1S,2R,5R,6R)-7,10-dimethyl-3,11-dioxotricyclo[4.4.1.12,5]dodeca-7,9-diene-8-carboxylate
CID 166447953
ethyl 2-(3-butyl-2-bicyclo[2.2.2]octa-2,5-dienyl)-2-oxoacetate
CID 102218988
ethyl 1-hexyl-5-oxo-2H-pyrrole-3-carboxylate
CID 141157587
diethyl 3-oxatricyclo[3.2.1.02,4]oct-6-ene-6,7-dicarboxylate
CID 14200253
ethyl (2Z)-2-hydroxy-2-[(1S,5S)-2-oxo-3-bicyclo[3.1.0]hexanylidene]acetate
CID 155904274
ethyl (1R,2R,5S,6S)-7,8-dibromo-4-[(1S)-1-hydroxyethyl]tricyclo[4.2.1.02,5]nona-3,7-diene-3-carboxylate
CID 11176810
ethyl (1R,2S,6R,7S)-3-methyl-5-oxotricyclo[5.2.1.02,6]dec-3-ene-4-carboxylate
CID 135069663
ethyl (1R,4R,8S)-8-butoxy-3-oxo-2-oxabicyclo[2.2.2]oct-5-ene-6-carboxylate
CID 15450240
ethyl (1S,2S,5R,6S)-7-hexyl-4-phenyltricyclo[4.2.1.02,5]nona-3,7-diene-3-carboxylate
CID 102379862
diethyl (1S,4S,5S,8R,9S,10S,12S,13R)-3,6-dihydroxypentacyclo[6.5.0.04,12.05,10.09,13]trideca-2,6-diene-2,7-dicarboxylate
CID 98392308
ethyl 4-[(1S,6R)-2-oxo-3-azabicyclo[4.1.0]heptan-3-yl]benzoate
CID 70231499

Frequently Asked Questions

What is the IUPAC name of ethyl (1R,2R,5R,6R)-4-butyl-8-oxotricyclo[4.2.1.02,5]non-3-ene-3-carboxylate?
The IUPAC name of ethyl (1R,2R,5R,6R)-4-butyl-8-oxotricyclo[4.2.1.02,5]non-3-ene-3-carboxylate (CID 11687570) is ethyl (1R,2R,5R,6R)-4-butyl-8-oxotricyclo[4.2.1.02,5]non-3-ene-3-carboxylate.
What is the SMILES notation for ethyl (1R,2R,5R,6R)-4-butyl-8-oxotricyclo[4.2.1.02,5]non-3-ene-3-carboxylate?
The canonical SMILES for ethyl (1R,2R,5R,6R)-4-butyl-8-oxotricyclo[4.2.1.02,5]non-3-ene-3-carboxylate is CCCCC1=C(C(=O)OCC)[C@@H]2[C@H]1[C@H]1CC(=O)[C@@H]2C1.
What is the InChIKey of ethyl (1R,2R,5R,6R)-4-butyl-8-oxotricyclo[4.2.1.02,5]non-3-ene-3-carboxylate?
The InChIKey is AWGLKGCGMUMCPZ-OJDJGZDQSA-N. The full InChI is InChI=1S/C16H22O3/c1-3-5-6-10-13-9-7-11(12(17)8-9)14(13)15(10)16(18)19-4-2/h9,11,13-14H,3-8H2,1-2H3/t9-,11+,13+,14+/m1/s1.
What are the key properties of ethyl (1R,2R,5R,6R)-4-butyl-8-oxotricyclo[4.2.1.02,5]non-3-ene-3-carboxylate?
ethyl (1R,2R,5R,6R)-4-butyl-8-oxotricyclo[4.2.1.02,5]non-3-ene-3-carboxylate has a molecular weight of 262.35 g/mol, XLogP of 2.89, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,2R,5R,6R)-4-butyl-8-oxotricyclo[4.2.1.02,5]non-3-ene-3-carboxylate is sourced from PubChem (CID 11687570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).