(1S,4S,5S)-5-(diethoxymethyl)bicyclo[2.2.2]oct-2-ene

C13H22O2 — CID 101236570

IUPAC(1S,4S,5S)-5-(diethoxymethyl)bicyclo[2.2.2]oct-2-ene
SMILESCCOC(OCC)[C@H]1C[C@H]2C=C[C@@H]1CC2
InChIInChI=1S/C13H22O2/c1-3-14-13(15-4-2)12-9-10-5-7-11(12)8-6-10/h5,7,10-13H,3-4,6,8-9H2,1-2H3/t10-,11+,12-/m0/s1
InChIKeyYDUHNGYBKLIJGH-TUAOUCFPSA-N
MW210.32 g/mol
LogP2.99
Rot. Bonds5

About (1S,4S,5S)-5-(diethoxymethyl)bicyclo[2.2.2]oct-2-ene

(1S,4S,5S)-5-(diethoxymethyl)bicyclo[2.2.2]oct-2-ene (PubChem CID 101236570) has the molecular formula C13H22O2 and a molecular weight of 210.32 g/mol. Its IUPAC name is (1S,4S,5S)-5-(diethoxymethyl)bicyclo[2.2.2]oct-2-ene.

Molecular Properties

Compound Name(1S,4S,5S)-5-(diethoxymethyl)bicyclo[2.2.2]oct-2-ene
PubChem CID101236570
Molecular FormulaC13H22O2
Molecular Weight210.32 g/mol
Exact Mass210.16
IUPAC Name(1S,4S,5S)-5-(diethoxymethyl)bicyclo[2.2.2]oct-2-ene
SMILESCCOC(OCC)[C@H]1C[C@H]2C=C[C@@H]1CC2
InChIInChI=1S/C13H22O2/c1-3-14-13(15-4-2)12-9-10-5-7-11(12)8-6-10/h5,7,10-13H,3-4,6,8-9H2,1-2H3/t10-,11+,12-/m0/s1
InChIKeyYDUHNGYBKLIJGH-TUAOUCFPSA-N
XLogP2.99
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1S,4S,5S)-5-(diethoxymethyl)bicyclo[2.2.2]oct-2-ene 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 (1S,4S,5S)-5-(diethoxymethyl)bicyclo[2.2.2]oct-2-ene?
The IUPAC name of (1S,4S,5S)-5-(diethoxymethyl)bicyclo[2.2.2]oct-2-ene (CID 101236570) is (1S,4S,5S)-5-(diethoxymethyl)bicyclo[2.2.2]oct-2-ene.
What is the SMILES notation for (1S,4S,5S)-5-(diethoxymethyl)bicyclo[2.2.2]oct-2-ene?
The canonical SMILES for (1S,4S,5S)-5-(diethoxymethyl)bicyclo[2.2.2]oct-2-ene is CCOC(OCC)[C@H]1C[C@H]2C=C[C@@H]1CC2.
What is the InChIKey of (1S,4S,5S)-5-(diethoxymethyl)bicyclo[2.2.2]oct-2-ene?
The InChIKey is YDUHNGYBKLIJGH-TUAOUCFPSA-N. The full InChI is InChI=1S/C13H22O2/c1-3-14-13(15-4-2)12-9-10-5-7-11(12)8-6-10/h5,7,10-13H,3-4,6,8-9H2,1-2H3/t10-,11+,12-/m0/s1.
What are the key properties of (1S,4S,5S)-5-(diethoxymethyl)bicyclo[2.2.2]oct-2-ene?
(1S,4S,5S)-5-(diethoxymethyl)bicyclo[2.2.2]oct-2-ene has a molecular weight of 210.32 g/mol, XLogP of 2.99, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,5S)-5-(diethoxymethyl)bicyclo[2.2.2]oct-2-ene is sourced from PubChem (CID 101236570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).