1-[(1S,2R,3R,4R)-3-(2,2-dimethoxyethyl)-2-bicyclo[2.2.2]oct-5-enyl]ethanone

C14H22O3 — CID 13040127

IUPAC1-[(1S,2R,3R,4R)-3-(2,2-dimethoxyethyl)-2-bicyclo[2.2.2]oct-5-enyl]ethanone
SMILESCOC(C[C@H]1[C@H](C(C)=O)[C@@H]2C=C[C@H]1CC2)OC
InChIInChI=1S/C14H22O3/c1-9(15)14-11-6-4-10(5-7-11)12(14)8-13(16-2)17-3/h4,6,10-14H,5,7-8H2,1-3H3/t10-,11+,12+,14+/m0/s1
InChIKeyTYTDVZYYMWRMCV-FMCLSXCISA-N
MW238.33 g/mol
LogP2.41
Rot. Bonds5

About 1-[(1S,2R,3R,4R)-3-(2,2-dimethoxyethyl)-2-bicyclo[2.2.2]oct-5-enyl]ethanone

1-[(1S,2R,3R,4R)-3-(2,2-dimethoxyethyl)-2-bicyclo[2.2.2]oct-5-enyl]ethanone (PubChem CID 13040127) has the molecular formula C14H22O3 and a molecular weight of 238.33 g/mol. Its IUPAC name is 1-[(1S,2R,3R,4R)-3-(2,2-dimethoxyethyl)-2-bicyclo[2.2.2]oct-5-enyl]ethanone.

Molecular Properties

Compound Name1-[(1S,2R,3R,4R)-3-(2,2-dimethoxyethyl)-2-bicyclo[2.2.2]oct-5-enyl]ethanone
PubChem CID13040127
Molecular FormulaC14H22O3
Molecular Weight238.33 g/mol
Exact Mass238.16
IUPAC Name1-[(1S,2R,3R,4R)-3-(2,2-dimethoxyethyl)-2-bicyclo[2.2.2]oct-5-enyl]ethanone
SMILESCOC(C[C@H]1[C@H](C(C)=O)[C@@H]2C=C[C@H]1CC2)OC
InChIInChI=1S/C14H22O3/c1-9(15)14-11-6-4-10(5-7-11)12(14)8-13(16-2)17-3/h4,6,10-14H,5,7-8H2,1-3H3/t10-,11+,12+,14+/m0/s1
InChIKeyTYTDVZYYMWRMCV-FMCLSXCISA-N
XLogP2.41
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2R,3R,4R)-3-(2,2-dimethoxyethyl)-2-bicyclo[2.2.2]oct-5-enyl]ethanone?
The IUPAC name of 1-[(1S,2R,3R,4R)-3-(2,2-dimethoxyethyl)-2-bicyclo[2.2.2]oct-5-enyl]ethanone (CID 13040127) is 1-[(1S,2R,3R,4R)-3-(2,2-dimethoxyethyl)-2-bicyclo[2.2.2]oct-5-enyl]ethanone.
What is the SMILES notation for 1-[(1S,2R,3R,4R)-3-(2,2-dimethoxyethyl)-2-bicyclo[2.2.2]oct-5-enyl]ethanone?
The canonical SMILES for 1-[(1S,2R,3R,4R)-3-(2,2-dimethoxyethyl)-2-bicyclo[2.2.2]oct-5-enyl]ethanone is COC(C[C@H]1[C@H](C(C)=O)[C@@H]2C=C[C@H]1CC2)OC.
What is the InChIKey of 1-[(1S,2R,3R,4R)-3-(2,2-dimethoxyethyl)-2-bicyclo[2.2.2]oct-5-enyl]ethanone?
The InChIKey is TYTDVZYYMWRMCV-FMCLSXCISA-N. The full InChI is InChI=1S/C14H22O3/c1-9(15)14-11-6-4-10(5-7-11)12(14)8-13(16-2)17-3/h4,6,10-14H,5,7-8H2,1-3H3/t10-,11+,12+,14+/m0/s1.
What are the key properties of 1-[(1S,2R,3R,4R)-3-(2,2-dimethoxyethyl)-2-bicyclo[2.2.2]oct-5-enyl]ethanone?
1-[(1S,2R,3R,4R)-3-(2,2-dimethoxyethyl)-2-bicyclo[2.2.2]oct-5-enyl]ethanone has a molecular weight of 238.33 g/mol, XLogP of 2.41, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2R,3R,4R)-3-(2,2-dimethoxyethyl)-2-bicyclo[2.2.2]oct-5-enyl]ethanone is sourced from PubChem (CID 13040127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).