methyl (1R,4R)-bicyclo[2.2.2]octa-2,5-diene-2-carboxylate

C10H12O2 — CID 129405712

IUPACmethyl (1R,4R)-bicyclo[2.2.2]octa-2,5-diene-2-carboxylate
SMILESCOC(=O)C1=C[C@H]2C=C[C@H]1CC2
InChIInChI=1S/C10H12O2/c1-12-10(11)9-6-7-2-4-8(9)5-3-7/h2,4,6-8H,3,5H2,1H3/t7-,8-/m0/s1
InChIKeyCYCSAKXVRBAQBM-YUMQZZPRSA-N
MW164.20 g/mol
LogP1.68
Rot. Bonds1

About methyl (1R,4R)-bicyclo[2.2.2]octa-2,5-diene-2-carboxylate

methyl (1R,4R)-bicyclo[2.2.2]octa-2,5-diene-2-carboxylate (PubChem CID 129405712) has the molecular formula C10H12O2 and a molecular weight of 164.20 g/mol. Its IUPAC name is methyl (1R,4R)-bicyclo[2.2.2]octa-2,5-diene-2-carboxylate.

Molecular Properties

Compound Namemethyl (1R,4R)-bicyclo[2.2.2]octa-2,5-diene-2-carboxylate
PubChem CID129405712
Molecular FormulaC10H12O2
Molecular Weight164.20 g/mol
Exact Mass164.08
IUPAC Namemethyl (1R,4R)-bicyclo[2.2.2]octa-2,5-diene-2-carboxylate
SMILESCOC(=O)C1=C[C@H]2C=C[C@H]1CC2
InChIInChI=1S/C10H12O2/c1-12-10(11)9-6-7-2-4-8(9)5-3-7/h2,4,6-8H,3,5H2,1H3/t7-,8-/m0/s1
InChIKeyCYCSAKXVRBAQBM-YUMQZZPRSA-N
XLogP1.68
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.20
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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,4R)-bicyclo[2.2.2]octa-2,5-diene-2-carboxylate?
The IUPAC name of methyl (1R,4R)-bicyclo[2.2.2]octa-2,5-diene-2-carboxylate (CID 129405712) is methyl (1R,4R)-bicyclo[2.2.2]octa-2,5-diene-2-carboxylate.
What is the SMILES notation for methyl (1R,4R)-bicyclo[2.2.2]octa-2,5-diene-2-carboxylate?
The canonical SMILES for methyl (1R,4R)-bicyclo[2.2.2]octa-2,5-diene-2-carboxylate is COC(=O)C1=C[C@H]2C=C[C@H]1CC2.
What is the InChIKey of methyl (1R,4R)-bicyclo[2.2.2]octa-2,5-diene-2-carboxylate?
The InChIKey is CYCSAKXVRBAQBM-YUMQZZPRSA-N. The full InChI is InChI=1S/C10H12O2/c1-12-10(11)9-6-7-2-4-8(9)5-3-7/h2,4,6-8H,3,5H2,1H3/t7-,8-/m0/s1.
What are the key properties of methyl (1R,4R)-bicyclo[2.2.2]octa-2,5-diene-2-carboxylate?
methyl (1R,4R)-bicyclo[2.2.2]octa-2,5-diene-2-carboxylate has a molecular weight of 164.20 g/mol, XLogP of 1.68, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,4R)-bicyclo[2.2.2]octa-2,5-diene-2-carboxylate is sourced from PubChem (CID 129405712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).