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

C14H20O2 — CID 134964243

IUPACmethyl (4S)-5-methyl-7-propan-2-ylbicyclo[2.2.2]octa-2,5-diene-2-carboxylate
SMILESCOC(=O)C1=C[C@@H]2CC(C(C)C)C1C=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?/m0/s1
InChIKeyXXWNXVWBXHANAZ-UNXYVOJBSA-N
MW220.31 g/mol
LogP2.95
Rot. Bonds2

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

methyl (4S)-5-methyl-7-propan-2-ylbicyclo[2.2.2]octa-2,5-diene-2-carboxylate (PubChem CID 134964243) has the molecular formula C14H20O2 and a molecular weight of 220.31 g/mol. Its IUPAC name is methyl (4S)-5-methyl-7-propan-2-ylbicyclo[2.2.2]octa-2,5-diene-2-carboxylate.

Molecular Properties

Compound Namemethyl (4S)-5-methyl-7-propan-2-ylbicyclo[2.2.2]octa-2,5-diene-2-carboxylate
PubChem CID134964243
Molecular FormulaC14H20O2
Molecular Weight220.31 g/mol
Exact Mass220.15
IUPAC Namemethyl (4S)-5-methyl-7-propan-2-ylbicyclo[2.2.2]octa-2,5-diene-2-carboxylate
SMILESCOC(=O)C1=C[C@@H]2CC(C(C)C)C1C=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?/m0/s1
InChIKeyXXWNXVWBXHANAZ-UNXYVOJBSA-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'}

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Frequently Asked Questions

What is the IUPAC name of methyl (4S)-5-methyl-7-propan-2-ylbicyclo[2.2.2]octa-2,5-diene-2-carboxylate?
The IUPAC name of methyl (4S)-5-methyl-7-propan-2-ylbicyclo[2.2.2]octa-2,5-diene-2-carboxylate (CID 134964243) is methyl (4S)-5-methyl-7-propan-2-ylbicyclo[2.2.2]octa-2,5-diene-2-carboxylate.
What is the SMILES notation for methyl (4S)-5-methyl-7-propan-2-ylbicyclo[2.2.2]octa-2,5-diene-2-carboxylate?
The canonical SMILES for methyl (4S)-5-methyl-7-propan-2-ylbicyclo[2.2.2]octa-2,5-diene-2-carboxylate is COC(=O)C1=C[C@@H]2CC(C(C)C)C1C=C2C.
What is the InChIKey of methyl (4S)-5-methyl-7-propan-2-ylbicyclo[2.2.2]octa-2,5-diene-2-carboxylate?
The InChIKey is XXWNXVWBXHANAZ-UNXYVOJBSA-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?/m0/s1.
What are the key properties of methyl (4S)-5-methyl-7-propan-2-ylbicyclo[2.2.2]octa-2,5-diene-2-carboxylate?
methyl (4S)-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 (4S)-5-methyl-7-propan-2-ylbicyclo[2.2.2]octa-2,5-diene-2-carboxylate is sourced from PubChem (CID 134964243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).