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

C14H20O3 — CID 20700767

IUPAC[1-(methoxymethyl)-2-methyl-2-bicyclo[2.2.1]hept-5-enyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1(C)CC2C=CC1(COC)C2
InChIInChI=1S/C14H20O3/c1-10(2)12(15)17-13(3)7-11-5-6-14(13,8-11)9-16-4/h5-6,11H,1,7-9H2,2-4H3
InChIKeyHYJMRMQHYRDEKM-UHFFFAOYSA-N
MW236.31 g/mol
LogP2.48
Rot. Bonds4

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

[1-(methoxymethyl)-2-methyl-2-bicyclo[2.2.1]hept-5-enyl] 2-methylprop-2-enoate (PubChem CID 20700767) has the molecular formula C14H20O3 and a molecular weight of 236.31 g/mol. Its IUPAC name is [1-(methoxymethyl)-2-methyl-2-bicyclo[2.2.1]hept-5-enyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[1-(methoxymethyl)-2-methyl-2-bicyclo[2.2.1]hept-5-enyl] 2-methylprop-2-enoate
PubChem CID20700767
Molecular FormulaC14H20O3
Molecular Weight236.31 g/mol
Exact Mass236.14
IUPAC Name[1-(methoxymethyl)-2-methyl-2-bicyclo[2.2.1]hept-5-enyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1(C)CC2C=CC1(COC)C2
InChIInChI=1S/C14H20O3/c1-10(2)12(15)17-13(3)7-11-5-6-14(13,8-11)9-16-4/h5-6,11H,1,7-9H2,2-4H3
InChIKeyHYJMRMQHYRDEKM-UHFFFAOYSA-N
XLogP2.48
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 52.48
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-methyl-2-bicyclo[2.2.1]hept-5-enyl] 2-methylprop-2-enoate?
The IUPAC name of [1-(methoxymethyl)-2-methyl-2-bicyclo[2.2.1]hept-5-enyl] 2-methylprop-2-enoate (CID 20700767) is [1-(methoxymethyl)-2-methyl-2-bicyclo[2.2.1]hept-5-enyl] 2-methylprop-2-enoate.
What is the SMILES notation for [1-(methoxymethyl)-2-methyl-2-bicyclo[2.2.1]hept-5-enyl] 2-methylprop-2-enoate?
The canonical SMILES for [1-(methoxymethyl)-2-methyl-2-bicyclo[2.2.1]hept-5-enyl] 2-methylprop-2-enoate is C=C(C)C(=O)OC1(C)CC2C=CC1(COC)C2.
What is the InChIKey of [1-(methoxymethyl)-2-methyl-2-bicyclo[2.2.1]hept-5-enyl] 2-methylprop-2-enoate?
The InChIKey is HYJMRMQHYRDEKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O3/c1-10(2)12(15)17-13(3)7-11-5-6-14(13,8-11)9-16-4/h5-6,11H,1,7-9H2,2-4H3.
What are the key properties of [1-(methoxymethyl)-2-methyl-2-bicyclo[2.2.1]hept-5-enyl] 2-methylprop-2-enoate?
[1-(methoxymethyl)-2-methyl-2-bicyclo[2.2.1]hept-5-enyl] 2-methylprop-2-enoate has a molecular weight of 236.31 g/mol, XLogP of 2.48, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(methoxymethyl)-2-methyl-2-bicyclo[2.2.1]hept-5-enyl] 2-methylprop-2-enoate is sourced from PubChem (CID 20700767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).