methyl (1R,2S,4S)-1-ethenyl-5-methoxybicyclo[2.2.2]oct-5-ene-2-carboxylate

C13H18O3 — CID 14919662

IUPACmethyl (1R,2S,4S)-1-ethenyl-5-methoxybicyclo[2.2.2]oct-5-ene-2-carboxylate
SMILESC=C[C@@]12C=C(OC)[C@@H](CC1)C[C@@H]2C(=O)OC
InChIInChI=1S/C13H18O3/c1-4-13-6-5-9(11(8-13)15-2)7-10(13)12(14)16-3/h4,8-10H,1,5-7H2,2-3H3/t9-,10+,13-/m0/s1
InChIKeyCEJOQHARDQWJMJ-CWSCBRNRSA-N
MW222.28 g/mol
LogP2.29
Rot. Bonds3

About methyl (1R,2S,4S)-1-ethenyl-5-methoxybicyclo[2.2.2]oct-5-ene-2-carboxylate

methyl (1R,2S,4S)-1-ethenyl-5-methoxybicyclo[2.2.2]oct-5-ene-2-carboxylate (PubChem CID 14919662) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is methyl (1R,2S,4S)-1-ethenyl-5-methoxybicyclo[2.2.2]oct-5-ene-2-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2S,4S)-1-ethenyl-5-methoxybicyclo[2.2.2]oct-5-ene-2-carboxylate
PubChem CID14919662
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Namemethyl (1R,2S,4S)-1-ethenyl-5-methoxybicyclo[2.2.2]oct-5-ene-2-carboxylate
SMILESC=C[C@@]12C=C(OC)[C@@H](CC1)C[C@@H]2C(=O)OC
InChIInChI=1S/C13H18O3/c1-4-13-6-5-9(11(8-13)15-2)7-10(13)12(14)16-3/h4,8-10H,1,5-7H2,2-3H3/t9-,10+,13-/m0/s1
InChIKeyCEJOQHARDQWJMJ-CWSCBRNRSA-N
XLogP2.29
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,2S,4S)-1-ethenyl-5-methoxybicyclo[2.2.2]oct-5-ene-2-carboxylate?
The IUPAC name of methyl (1R,2S,4S)-1-ethenyl-5-methoxybicyclo[2.2.2]oct-5-ene-2-carboxylate (CID 14919662) is methyl (1R,2S,4S)-1-ethenyl-5-methoxybicyclo[2.2.2]oct-5-ene-2-carboxylate.
What is the SMILES notation for methyl (1R,2S,4S)-1-ethenyl-5-methoxybicyclo[2.2.2]oct-5-ene-2-carboxylate?
The canonical SMILES for methyl (1R,2S,4S)-1-ethenyl-5-methoxybicyclo[2.2.2]oct-5-ene-2-carboxylate is C=C[C@@]12C=C(OC)[C@@H](CC1)C[C@@H]2C(=O)OC.
What is the InChIKey of methyl (1R,2S,4S)-1-ethenyl-5-methoxybicyclo[2.2.2]oct-5-ene-2-carboxylate?
The InChIKey is CEJOQHARDQWJMJ-CWSCBRNRSA-N. The full InChI is InChI=1S/C13H18O3/c1-4-13-6-5-9(11(8-13)15-2)7-10(13)12(14)16-3/h4,8-10H,1,5-7H2,2-3H3/t9-,10+,13-/m0/s1.
What are the key properties of methyl (1R,2S,4S)-1-ethenyl-5-methoxybicyclo[2.2.2]oct-5-ene-2-carboxylate?
methyl (1R,2S,4S)-1-ethenyl-5-methoxybicyclo[2.2.2]oct-5-ene-2-carboxylate has a molecular weight of 222.28 g/mol, XLogP of 2.29, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2S,4S)-1-ethenyl-5-methoxybicyclo[2.2.2]oct-5-ene-2-carboxylate is sourced from PubChem (CID 14919662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).