methyl 7-[(2-methylpropan-2-yl)oxy]bicyclo[2.2.1]hepta-2,5-diene-2-carboxylate

C13H18O3 — CID 135083900

IUPACmethyl 7-[(2-methylpropan-2-yl)oxy]bicyclo[2.2.1]hepta-2,5-diene-2-carboxylate
SMILESCOC(=O)C1=CC2C=CC1C2OC(C)(C)C
InChIInChI=1S/C13H18O3/c1-13(2,3)16-11-8-5-6-9(11)10(7-8)12(14)15-4/h5-9,11H,1-4H3
InChIKeyVMXSIWSOTLFKHO-UHFFFAOYSA-N
MW222.28 g/mol
LogP2.09
Rot. Bonds2

About methyl 7-[(2-methylpropan-2-yl)oxy]bicyclo[2.2.1]hepta-2,5-diene-2-carboxylate

methyl 7-[(2-methylpropan-2-yl)oxy]bicyclo[2.2.1]hepta-2,5-diene-2-carboxylate (PubChem CID 135083900) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is methyl 7-[(2-methylpropan-2-yl)oxy]bicyclo[2.2.1]hepta-2,5-diene-2-carboxylate.

Molecular Properties

Compound Namemethyl 7-[(2-methylpropan-2-yl)oxy]bicyclo[2.2.1]hepta-2,5-diene-2-carboxylate
PubChem CID135083900
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Namemethyl 7-[(2-methylpropan-2-yl)oxy]bicyclo[2.2.1]hepta-2,5-diene-2-carboxylate
SMILESCOC(=O)C1=CC2C=CC1C2OC(C)(C)C
InChIInChI=1S/C13H18O3/c1-13(2,3)16-11-8-5-6-9(11)10(7-8)12(14)15-4/h5-9,11H,1-4H3
InChIKeyVMXSIWSOTLFKHO-UHFFFAOYSA-N
XLogP2.09
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 52.09
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 7-[(2-methylpropan-2-yl)oxy]bicyclo[2.2.1]hepta-2,5-diene-2-carboxylate?
The IUPAC name of methyl 7-[(2-methylpropan-2-yl)oxy]bicyclo[2.2.1]hepta-2,5-diene-2-carboxylate (CID 135083900) is methyl 7-[(2-methylpropan-2-yl)oxy]bicyclo[2.2.1]hepta-2,5-diene-2-carboxylate.
What is the SMILES notation for methyl 7-[(2-methylpropan-2-yl)oxy]bicyclo[2.2.1]hepta-2,5-diene-2-carboxylate?
The canonical SMILES for methyl 7-[(2-methylpropan-2-yl)oxy]bicyclo[2.2.1]hepta-2,5-diene-2-carboxylate is COC(=O)C1=CC2C=CC1C2OC(C)(C)C.
What is the InChIKey of methyl 7-[(2-methylpropan-2-yl)oxy]bicyclo[2.2.1]hepta-2,5-diene-2-carboxylate?
The InChIKey is VMXSIWSOTLFKHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O3/c1-13(2,3)16-11-8-5-6-9(11)10(7-8)12(14)15-4/h5-9,11H,1-4H3.
What are the key properties of methyl 7-[(2-methylpropan-2-yl)oxy]bicyclo[2.2.1]hepta-2,5-diene-2-carboxylate?
methyl 7-[(2-methylpropan-2-yl)oxy]bicyclo[2.2.1]hepta-2,5-diene-2-carboxylate has a molecular weight of 222.28 g/mol, XLogP of 2.09, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[(2-methylpropan-2-yl)oxy]bicyclo[2.2.1]hepta-2,5-diene-2-carboxylate is sourced from PubChem (CID 135083900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).