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

C11H16O3 — CID 736039

IUPACmethyl (1S,2R,4R)-1-methoxybicyclo[2.2.2]oct-5-ene-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H]2C=C[C@@]1(OC)CC2
InChIInChI=1S/C11H16O3/c1-13-10(12)9-7-8-3-5-11(9,14-2)6-4-8/h3,5,8-9H,4,6-7H2,1-2H3/t8-,9+,11-/m1/s1
InChIKeyDFEJFZWTBMJTQN-WCABBAIRSA-N
MW196.25 g/mol
LogP1.53
Rot. Bonds2

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

methyl (1S,2R,4R)-1-methoxybicyclo[2.2.2]oct-5-ene-2-carboxylate (PubChem CID 736039) has the molecular formula C11H16O3 and a molecular weight of 196.25 g/mol. Its IUPAC name is methyl (1S,2R,4R)-1-methoxybicyclo[2.2.2]oct-5-ene-2-carboxylate.

Molecular Properties

Compound Namemethyl (1S,2R,4R)-1-methoxybicyclo[2.2.2]oct-5-ene-2-carboxylate
PubChem CID736039
Molecular FormulaC11H16O3
Molecular Weight196.25 g/mol
Exact Mass196.11
IUPAC Namemethyl (1S,2R,4R)-1-methoxybicyclo[2.2.2]oct-5-ene-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H]2C=C[C@@]1(OC)CC2
InChIInChI=1S/C11H16O3/c1-13-10(12)9-7-8-3-5-11(9,14-2)6-4-8/h3,5,8-9H,4,6-7H2,1-2H3/t8-,9+,11-/m1/s1
InChIKeyDFEJFZWTBMJTQN-WCABBAIRSA-N
XLogP1.53
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 51.53
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 (1S,2R,4R)-1-methoxybicyclo[2.2.2]oct-5-ene-2-carboxylate?
The IUPAC name of methyl (1S,2R,4R)-1-methoxybicyclo[2.2.2]oct-5-ene-2-carboxylate (CID 736039) is methyl (1S,2R,4R)-1-methoxybicyclo[2.2.2]oct-5-ene-2-carboxylate.
What is the SMILES notation for methyl (1S,2R,4R)-1-methoxybicyclo[2.2.2]oct-5-ene-2-carboxylate?
The canonical SMILES for methyl (1S,2R,4R)-1-methoxybicyclo[2.2.2]oct-5-ene-2-carboxylate is COC(=O)[C@@H]1C[C@@H]2C=C[C@@]1(OC)CC2.
What is the InChIKey of methyl (1S,2R,4R)-1-methoxybicyclo[2.2.2]oct-5-ene-2-carboxylate?
The InChIKey is DFEJFZWTBMJTQN-WCABBAIRSA-N. The full InChI is InChI=1S/C11H16O3/c1-13-10(12)9-7-8-3-5-11(9,14-2)6-4-8/h3,5,8-9H,4,6-7H2,1-2H3/t8-,9+,11-/m1/s1.
What are the key properties of methyl (1S,2R,4R)-1-methoxybicyclo[2.2.2]oct-5-ene-2-carboxylate?
methyl (1S,2R,4R)-1-methoxybicyclo[2.2.2]oct-5-ene-2-carboxylate has a molecular weight of 196.25 g/mol, XLogP of 1.53, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,2R,4R)-1-methoxybicyclo[2.2.2]oct-5-ene-2-carboxylate is sourced from PubChem (CID 736039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).