methyl (1R,4R,7R)-5-methyl-7-propan-2-ylbicyclo[2.2.2]octa-2,5-diene-2-carboxylate

C14H20O2 — CID 102413140

IUPACmethyl (1R,4R,7R)-5-methyl-7-propan-2-ylbicyclo[2.2.2]octa-2,5-diene-2-carboxylate
SMILESCOC(=O)C1=C[C@H]2C[C@H](C(C)C)[C@@H]1C=C2C
InChIInChI=1S/C14H20O2/c1-8(2)11-6-10-7-13(14(15)16-4)12(11)5-9(10)3/h5,7-8,10-12H,6H2,1-4H3/t10-,11-,12+/m1/s1
InChIKeyXXWNXVWBXHANAZ-UTUOFQBUSA-N
MW220.31 g/mol
LogP2.95
Rot. Bonds2

About methyl (1R,4R,7R)-5-methyl-7-propan-2-ylbicyclo[2.2.2]octa-2,5-diene-2-carboxylate

methyl (1R,4R,7R)-5-methyl-7-propan-2-ylbicyclo[2.2.2]octa-2,5-diene-2-carboxylate (PubChem CID 102413140) has the molecular formula C14H20O2 and a molecular weight of 220.31 g/mol. Its IUPAC name is methyl (1R,4R,7R)-5-methyl-7-propan-2-ylbicyclo[2.2.2]octa-2,5-diene-2-carboxylate.

Molecular Properties

Compound Namemethyl (1R,4R,7R)-5-methyl-7-propan-2-ylbicyclo[2.2.2]octa-2,5-diene-2-carboxylate
PubChem CID102413140
Molecular FormulaC14H20O2
Molecular Weight220.31 g/mol
Exact Mass220.15
IUPAC Namemethyl (1R,4R,7R)-5-methyl-7-propan-2-ylbicyclo[2.2.2]octa-2,5-diene-2-carboxylate
SMILESCOC(=O)C1=C[C@H]2C[C@H](C(C)C)[C@@H]1C=C2C
InChIInChI=1S/C14H20O2/c1-8(2)11-6-10-7-13(14(15)16-4)12(11)5-9(10)3/h5,7-8,10-12H,6H2,1-4H3/t10-,11-,12+/m1/s1
InChIKeyXXWNXVWBXHANAZ-UTUOFQBUSA-N
XLogP2.95
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.31
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze methyl (1R,4R,7R)-5-methyl-7-propan-2-ylbicyclo[2.2.2]octa-2,5-diene-2-carboxylate with MolForge

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Related Compounds

methyl (4S)-5-methyl-7-propan-2-ylbicyclo[2.2.2]octa-2,5-diene-2-carboxylate
CID 134964243
(1R,4R)-N-tert-butyl-5-methyl-7-propan-2-ylbicyclo[2.2.2]octa-2,5-diene-2-carboxamide
CID 132919282
(4S)-N-tert-butyl-5-methyl-7-propan-2-ylbicyclo[2.2.2]octa-2,5-diene-2-carboxamide
CID 134938911
(3aR,6R,7R,8aS)-6-hydroxy-4-methoxycarbonyl-7-propan-2-yl-3,3a,6,7,8,8a-hexahydroazulene-1-carboxylic acid
CID 10891721
methyl 3,4-dimethylcyclobutene-1-carboxylate
CID 12523848
dimethyl (3aR,7R,8aS)-7-propan-2-yl-3,3a,6,7,8,8a-hexahydroazulene-1,4-dicarboxylate
CID 11087617
methyl (3S,8S,8aR)-5-methyl-3-(3-methylbutanoyloxy)-8-propan-2-yl-3,4,6,7,8,8a-hexahydronaphthalene-2-carboxylate
CID 162957860
methyl (1R,4R)-bicyclo[2.2.2]octa-2,5-diene-2-carboxylate
CID 129405712
trans-methyl (3R,4R)-3,4-di(propan-2-yl)cyclopentane-1-carboxylate
CID 59408300
methyl (3R,5S)-5-methoxy-3-phenylcyclopentene-1-carboxylate
CID 134847031
naphthalen-2-yl 7-propan-2-ylbicyclo[2.2.2]octa-2,5-diene-2-carboxylate
CID 134845280
methyl (1S,4R,5R,7R,10R)-5-methylsulfonyloxytricyclo[5.2.1.04,10]deca-2,8-diene-2-carboxylate
CID 124924078

Frequently Asked Questions

What is the IUPAC name of methyl (1R,4R,7R)-5-methyl-7-propan-2-ylbicyclo[2.2.2]octa-2,5-diene-2-carboxylate?
The IUPAC name of methyl (1R,4R,7R)-5-methyl-7-propan-2-ylbicyclo[2.2.2]octa-2,5-diene-2-carboxylate (CID 102413140) is methyl (1R,4R,7R)-5-methyl-7-propan-2-ylbicyclo[2.2.2]octa-2,5-diene-2-carboxylate.
What is the SMILES notation for methyl (1R,4R,7R)-5-methyl-7-propan-2-ylbicyclo[2.2.2]octa-2,5-diene-2-carboxylate?
The canonical SMILES for methyl (1R,4R,7R)-5-methyl-7-propan-2-ylbicyclo[2.2.2]octa-2,5-diene-2-carboxylate is COC(=O)C1=C[C@H]2C[C@H](C(C)C)[C@@H]1C=C2C.
What is the InChIKey of methyl (1R,4R,7R)-5-methyl-7-propan-2-ylbicyclo[2.2.2]octa-2,5-diene-2-carboxylate?
The InChIKey is XXWNXVWBXHANAZ-UTUOFQBUSA-N. The full InChI is InChI=1S/C14H20O2/c1-8(2)11-6-10-7-13(14(15)16-4)12(11)5-9(10)3/h5,7-8,10-12H,6H2,1-4H3/t10-,11-,12+/m1/s1.
What are the key properties of methyl (1R,4R,7R)-5-methyl-7-propan-2-ylbicyclo[2.2.2]octa-2,5-diene-2-carboxylate?
methyl (1R,4R,7R)-5-methyl-7-propan-2-ylbicyclo[2.2.2]octa-2,5-diene-2-carboxylate has a molecular weight of 220.31 g/mol, XLogP of 2.95, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,4R,7R)-5-methyl-7-propan-2-ylbicyclo[2.2.2]octa-2,5-diene-2-carboxylate is sourced from PubChem (CID 102413140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).