[1-(methoxymethyl)-2-bicyclo[2.2.1]hept-5-enyl] 2-methylprop-2-enoate

C13H18O3 — CID 146750034

IUPAC[1-(methoxymethyl)-2-bicyclo[2.2.1]hept-5-enyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1CC2C=CC1(COC)C2
InChIInChI=1S/C13H18O3/c1-9(2)12(14)16-11-6-10-4-5-13(11,7-10)8-15-3/h4-5,10-11H,1,6-8H2,2-3H3
InChIKeyRNAOPILTKFTHTG-UHFFFAOYSA-N
MW222.28 g/mol
LogP2.09
Rot. Bonds4

About [1-(methoxymethyl)-2-bicyclo[2.2.1]hept-5-enyl] 2-methylprop-2-enoate

[1-(methoxymethyl)-2-bicyclo[2.2.1]hept-5-enyl] 2-methylprop-2-enoate (PubChem CID 146750034) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is [1-(methoxymethyl)-2-bicyclo[2.2.1]hept-5-enyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[1-(methoxymethyl)-2-bicyclo[2.2.1]hept-5-enyl] 2-methylprop-2-enoate
PubChem CID146750034
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Name[1-(methoxymethyl)-2-bicyclo[2.2.1]hept-5-enyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1CC2C=CC1(COC)C2
InChIInChI=1S/C13H18O3/c1-9(2)12(14)16-11-6-10-4-5-13(11,7-10)8-15-3/h4-5,10-11H,1,6-8H2,2-3H3
InChIKeyRNAOPILTKFTHTG-UHFFFAOYSA-N
XLogP2.09
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-(methoxymethyl)-2-bicyclo[2.2.1]hept-5-enyl] 2-methylprop-2-enoate?
The IUPAC name of [1-(methoxymethyl)-2-bicyclo[2.2.1]hept-5-enyl] 2-methylprop-2-enoate (CID 146750034) is [1-(methoxymethyl)-2-bicyclo[2.2.1]hept-5-enyl] 2-methylprop-2-enoate.
What is the SMILES notation for [1-(methoxymethyl)-2-bicyclo[2.2.1]hept-5-enyl] 2-methylprop-2-enoate?
The canonical SMILES for [1-(methoxymethyl)-2-bicyclo[2.2.1]hept-5-enyl] 2-methylprop-2-enoate is C=C(C)C(=O)OC1CC2C=CC1(COC)C2.
What is the InChIKey of [1-(methoxymethyl)-2-bicyclo[2.2.1]hept-5-enyl] 2-methylprop-2-enoate?
The InChIKey is RNAOPILTKFTHTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O3/c1-9(2)12(14)16-11-6-10-4-5-13(11,7-10)8-15-3/h4-5,10-11H,1,6-8H2,2-3H3.
What are the key properties of [1-(methoxymethyl)-2-bicyclo[2.2.1]hept-5-enyl] 2-methylprop-2-enoate?
[1-(methoxymethyl)-2-bicyclo[2.2.1]hept-5-enyl] 2-methylprop-2-enoate has a molecular weight of 222.28 g/mol, XLogP of 2.09, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(methoxymethyl)-2-bicyclo[2.2.1]hept-5-enyl] 2-methylprop-2-enoate is sourced from PubChem (CID 146750034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).