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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Related Compounds

(1S,4S)-bicyclo[2.2.2]octa-2,5-diene-2-carboxylic acid
CID 98185128
methyl 5-oxobicyclo[2.2.2]oct-2-ene-2-carboxylate
CID 118994188
methyl 7-oxabicyclo[2.2.1]hept-2-ene-2-carboxylate
CID 13107891
methyl 3,4-dimethylcyclobutene-1-carboxylate
CID 12523848
methyl (1R,5S)-6,7-dioxabicyclo[3.2.2]nona-3,8-diene-8-carboxylate
CID 10583568
dimethyl (1R)-4-fluorocyclopent-2-ene-1,2-dicarboxylate
CID 135226188
dimethyl cyclopent-2-ene-1,2-dicarboxylate
CID 14936178
tetramethyl cyclohexa-2,5-diene-1,2,3,4-tetracarboxylate
CID 101243540
methyl (1S,6S)-1-ethoxybicyclo[4.2.2]deca-7,9-diene-7-carboxylate
CID 134993780
methyl 7,10-dioxotricyclo[4.4.0.02,5]deca-3,8-diene-3-carboxylate
CID 134945864
methyl (5R)-5-tert-butylcyclopentene-1-carboxylate
CID 101263082
methyl (1E)-9-[(2E)-2-methoxycarbonylcyclonon-2-en-1-yl]cyclononene-1-carboxylate
CID 102276542

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).