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

C13H18O3 — CID 88978643

IUPAC[7-(methoxymethyl)-2-bicyclo[2.2.1]hept-2-enyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1=CC2CCC1C2COC
InChIInChI=1S/C13H18O3/c1-8(2)13(14)16-12-6-9-4-5-10(12)11(9)7-15-3/h6,9-11H,1,4-5,7H2,2-3H3
InChIKeyCMZRKQUYVMEDHD-UHFFFAOYSA-N
MW222.28 g/mol
LogP2.29
Rot. Bonds4

About [7-(methoxymethyl)-2-bicyclo[2.2.1]hept-2-enyl] 2-methylprop-2-enoate

[7-(methoxymethyl)-2-bicyclo[2.2.1]hept-2-enyl] 2-methylprop-2-enoate (PubChem CID 88978643) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is [7-(methoxymethyl)-2-bicyclo[2.2.1]hept-2-enyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[7-(methoxymethyl)-2-bicyclo[2.2.1]hept-2-enyl] 2-methylprop-2-enoate
PubChem CID88978643
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Name[7-(methoxymethyl)-2-bicyclo[2.2.1]hept-2-enyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1=CC2CCC1C2COC
InChIInChI=1S/C13H18O3/c1-8(2)13(14)16-12-6-9-4-5-10(12)11(9)7-15-3/h6,9-11H,1,4-5,7H2,2-3H3
InChIKeyCMZRKQUYVMEDHD-UHFFFAOYSA-N
XLogP2.29
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 ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[8-(methoxymethyl)-2-tricyclo[3.2.1.02,4]octanyl] 2-methylprop-2-enoate
CID 90127678
[4-[4-(2-methylprop-2-enoyloxy)phenyl]cyclohexyl]methyl 2-methylprop-2-enoate
CID 118458159
[4-[4-(3-methoxy-3-oxoprop-1-en-2-yl)cyclohexyl]phenyl] 2-methylprop-2-enoate
CID 174634328
1,2-dimethoxyethane;methyl 2-methylprop-2-enoate
CID 175106203
[2-(2-methylprop-2-enoyloxymethyl)cyclohexyl]methyl 2-methylprop-2-enoate
CID 18956888
[4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 2-(methoxymethyl)prop-2-enoate
CID 146704143
[4-[3,5-bis(methoxymethyl)-4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 2-methylprop-2-enoate
CID 147030807
(3-methylcyclopent-2-en-1-yl) 2-methylprop-2-enoate
CID 90261977
formaldehyde;oxiran-2-ylmethyl 2-methylprop-2-enoate
CID 159353031
[2-[1,2,2-tris[2-(2-methylprop-2-enoyloxy)phenyl]ethenyl]phenyl] 2-methylprop-2-enoate
CID 162511991
[(4R)-4-[2,4-bis(2-methylprop-2-enoyloxy)phenyl]-3-fluorocyclohexyl] 2-methylprop-2-enoate
CID 154625461
[2-(2-methylprop-2-enoyloxy)-3,6-dioxocyclohexa-1,4-dien-1-yl] 2-methylprop-2-enoate
CID 139783788

Frequently Asked Questions

What is the IUPAC name of [7-(methoxymethyl)-2-bicyclo[2.2.1]hept-2-enyl] 2-methylprop-2-enoate?
The IUPAC name of [7-(methoxymethyl)-2-bicyclo[2.2.1]hept-2-enyl] 2-methylprop-2-enoate (CID 88978643) is [7-(methoxymethyl)-2-bicyclo[2.2.1]hept-2-enyl] 2-methylprop-2-enoate.
What is the SMILES notation for [7-(methoxymethyl)-2-bicyclo[2.2.1]hept-2-enyl] 2-methylprop-2-enoate?
The canonical SMILES for [7-(methoxymethyl)-2-bicyclo[2.2.1]hept-2-enyl] 2-methylprop-2-enoate is C=C(C)C(=O)OC1=CC2CCC1C2COC.
What is the InChIKey of [7-(methoxymethyl)-2-bicyclo[2.2.1]hept-2-enyl] 2-methylprop-2-enoate?
The InChIKey is CMZRKQUYVMEDHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O3/c1-8(2)13(14)16-12-6-9-4-5-10(12)11(9)7-15-3/h6,9-11H,1,4-5,7H2,2-3H3.
What are the key properties of [7-(methoxymethyl)-2-bicyclo[2.2.1]hept-2-enyl] 2-methylprop-2-enoate?
[7-(methoxymethyl)-2-bicyclo[2.2.1]hept-2-enyl] 2-methylprop-2-enoate has a molecular weight of 222.28 g/mol, XLogP of 2.29, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(methoxymethyl)-2-bicyclo[2.2.1]hept-2-enyl] 2-methylprop-2-enoate is sourced from PubChem (CID 88978643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).