ethyl (1S,2S,4R)-3-(2-oxopropyl)bicyclo[2.2.2]oct-5-ene-2-carboxylate

C14H20O3 — CID 159886793

IUPACethyl (1S,2S,4R)-3-(2-oxopropyl)bicyclo[2.2.2]oct-5-ene-2-carboxylate
SMILESCCOC(=O)[C@@H]1C(CC(C)=O)[C@H]2C=C[C@@H]1CC2
InChIInChI=1S/C14H20O3/c1-3-17-14(16)13-11-6-4-10(5-7-11)12(13)8-9(2)15/h4,6,10-13H,3,5,7-8H2,1-2H3/t10-,11+,12?,13-/m0/s1
InChIKeyKNLSYNOSXZUMRF-HNGCFSAESA-N
MW236.31 g/mol
LogP2.36
Rot. Bonds4

About ethyl (1S,2S,4R)-3-(2-oxopropyl)bicyclo[2.2.2]oct-5-ene-2-carboxylate

ethyl (1S,2S,4R)-3-(2-oxopropyl)bicyclo[2.2.2]oct-5-ene-2-carboxylate (PubChem CID 159886793) has the molecular formula C14H20O3 and a molecular weight of 236.31 g/mol. Its IUPAC name is ethyl (1S,2S,4R)-3-(2-oxopropyl)bicyclo[2.2.2]oct-5-ene-2-carboxylate.

Molecular Properties

Compound Nameethyl (1S,2S,4R)-3-(2-oxopropyl)bicyclo[2.2.2]oct-5-ene-2-carboxylate
PubChem CID159886793
Molecular FormulaC14H20O3
Molecular Weight236.31 g/mol
Exact Mass236.14
IUPAC Nameethyl (1S,2S,4R)-3-(2-oxopropyl)bicyclo[2.2.2]oct-5-ene-2-carboxylate
SMILESCCOC(=O)[C@@H]1C(CC(C)=O)[C@H]2C=C[C@@H]1CC2
InChIInChI=1S/C14H20O3/c1-3-17-14(16)13-11-6-4-10(5-7-11)12(13)8-9(2)15/h4,6,10-13H,3,5,7-8H2,1-2H3/t10-,11+,12?,13-/m0/s1
InChIKeyKNLSYNOSXZUMRF-HNGCFSAESA-N
XLogP2.36
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-hydroxybicyclo[2.2.2]oct-5-ene-2-carboxylate
CID 118520826
methyl (1R,2S,3S,4R)-3-(2-oxopropyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 98561452
ethyl 3-isocyanatobicyclo[2.2.2]oct-5-ene-2-carboxylate
CID 20525128
ethyl (1R,2R,3R,4S)-3-aminobicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 86327414
ethyl (1R,3R,4S)-3-aminobicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 46835766
ethyl (1R,2S,3S,4S)-3-hydroxybicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 102174206
ethyl (2R,3S)-3-aminobicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 13396162
ethyl (1S,2R,3S,4R)-3-aminobicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 11886809
(1S,2S,3S,4R)-3-ethoxycarbonylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 13005433
ethyl (6R)-6-hydroxytricyclo[5.3.1.03,8]undec-9-ene-2-carboxylate
CID 135036680
ethyl (1R,2R,3R,4S)-3-chlorobicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 130762369
tetraethyl bicyclo[2.2.2]oct-7-ene-2,3,5,6-tetracarboxylate
CID 12580813

Frequently Asked Questions

What is the IUPAC name of ethyl (1S,2S,4R)-3-(2-oxopropyl)bicyclo[2.2.2]oct-5-ene-2-carboxylate?
The IUPAC name of ethyl (1S,2S,4R)-3-(2-oxopropyl)bicyclo[2.2.2]oct-5-ene-2-carboxylate (CID 159886793) is ethyl (1S,2S,4R)-3-(2-oxopropyl)bicyclo[2.2.2]oct-5-ene-2-carboxylate.
What is the SMILES notation for ethyl (1S,2S,4R)-3-(2-oxopropyl)bicyclo[2.2.2]oct-5-ene-2-carboxylate?
The canonical SMILES for ethyl (1S,2S,4R)-3-(2-oxopropyl)bicyclo[2.2.2]oct-5-ene-2-carboxylate is CCOC(=O)[C@@H]1C(CC(C)=O)[C@H]2C=C[C@@H]1CC2.
What is the InChIKey of ethyl (1S,2S,4R)-3-(2-oxopropyl)bicyclo[2.2.2]oct-5-ene-2-carboxylate?
The InChIKey is KNLSYNOSXZUMRF-HNGCFSAESA-N. The full InChI is InChI=1S/C14H20O3/c1-3-17-14(16)13-11-6-4-10(5-7-11)12(13)8-9(2)15/h4,6,10-13H,3,5,7-8H2,1-2H3/t10-,11+,12?,13-/m0/s1.
What are the key properties of ethyl (1S,2S,4R)-3-(2-oxopropyl)bicyclo[2.2.2]oct-5-ene-2-carboxylate?
ethyl (1S,2S,4R)-3-(2-oxopropyl)bicyclo[2.2.2]oct-5-ene-2-carboxylate has a molecular weight of 236.31 g/mol, XLogP of 2.36, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,2S,4R)-3-(2-oxopropyl)bicyclo[2.2.2]oct-5-ene-2-carboxylate is sourced from PubChem (CID 159886793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).