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

C13H17IO3 — CID 66596121

IUPAC[2-iodo-1-(methoxymethyl)-2-bicyclo[2.2.1]hept-5-enyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1(I)CC2C=CC1(COC)C2
InChIInChI=1S/C13H17IO3/c1-9(2)11(15)17-13(14)7-10-4-5-12(13,6-10)8-16-3/h4-5,10H,1,6-8H2,2-3H3
InChIKeyVBYGETWDTOIIRQ-UHFFFAOYSA-N
MW348.18 g/mol
LogP2.85
Rot. Bonds4

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

[2-iodo-1-(methoxymethyl)-2-bicyclo[2.2.1]hept-5-enyl] 2-methylprop-2-enoate (PubChem CID 66596121) has the molecular formula C13H17IO3 and a molecular weight of 348.18 g/mol. Its IUPAC name is [2-iodo-1-(methoxymethyl)-2-bicyclo[2.2.1]hept-5-enyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[2-iodo-1-(methoxymethyl)-2-bicyclo[2.2.1]hept-5-enyl] 2-methylprop-2-enoate
PubChem CID66596121
Molecular FormulaC13H17IO3
Molecular Weight348.18 g/mol
Exact Mass348.02
IUPAC Name[2-iodo-1-(methoxymethyl)-2-bicyclo[2.2.1]hept-5-enyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1(I)CC2C=CC1(COC)C2
InChIInChI=1S/C13H17IO3/c1-9(2)11(15)17-13(14)7-10-4-5-12(13,6-10)8-16-3/h4-5,10H,1,6-8H2,2-3H3
InChIKeyVBYGETWDTOIIRQ-UHFFFAOYSA-N
XLogP2.85
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.18
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [2-iodo-1-(methoxymethyl)-2-bicyclo[2.2.1]hept-5-enyl] 2-methylprop-2-enoate with MolForge

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Related Compounds

(6-methyl-1-bicyclo[2.2.1]hept-2-enyl) 2-methylprop-2-enoate
CID 22138483
[(2S)-2-ethyl-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate
CID 101419322
1-[2-(6-carboxy-6-methyl-1-bicyclo[2.2.1]hept-2-enyl)ethyl]-2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 67642593
[3-cyano-5-(methoxymethyl)-1-adamantyl] 2-methylprop-2-enoate
CID 66766692
[1-[4-(methoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]cyclohexyl] 2-methylprop-2-enoate
CID 58734480
[4-(iodomethyl)-1,2,2,3,3-pentamethylcyclopentyl] 2-methylprop-2-enoate
CID 88975949
[8-(methoxymethyl)-2-tricyclo[3.2.1.02,4]octanyl] 2-methylprop-2-enoate
CID 90127678
3-(1-bicyclo[2.2.1]hept-2-enyl)propyl 2-methylprop-2-eneperoxoate
CID 176907341
1-tricyclo[3.2.1.03,6]octanyl 2-methylprop-2-enoate
CID 139921218
[2-(2-methylprop-2-enoyloxy)oxiran-2-yl]methyl 2-methylprop-2-enoate
CID 141141914
[4-(2-methoxyethoxy)-1-methylcyclohexyl] 2-methylprop-2-enoate
CID 135225189
(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)methyl 2-methylprop-2-enoate
CID 142396736

Frequently Asked Questions

What is the IUPAC name of [2-iodo-1-(methoxymethyl)-2-bicyclo[2.2.1]hept-5-enyl] 2-methylprop-2-enoate?
The IUPAC name of [2-iodo-1-(methoxymethyl)-2-bicyclo[2.2.1]hept-5-enyl] 2-methylprop-2-enoate (CID 66596121) is [2-iodo-1-(methoxymethyl)-2-bicyclo[2.2.1]hept-5-enyl] 2-methylprop-2-enoate.
What is the SMILES notation for [2-iodo-1-(methoxymethyl)-2-bicyclo[2.2.1]hept-5-enyl] 2-methylprop-2-enoate?
The canonical SMILES for [2-iodo-1-(methoxymethyl)-2-bicyclo[2.2.1]hept-5-enyl] 2-methylprop-2-enoate is C=C(C)C(=O)OC1(I)CC2C=CC1(COC)C2.
What is the InChIKey of [2-iodo-1-(methoxymethyl)-2-bicyclo[2.2.1]hept-5-enyl] 2-methylprop-2-enoate?
The InChIKey is VBYGETWDTOIIRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17IO3/c1-9(2)11(15)17-13(14)7-10-4-5-12(13,6-10)8-16-3/h4-5,10H,1,6-8H2,2-3H3.
What are the key properties of [2-iodo-1-(methoxymethyl)-2-bicyclo[2.2.1]hept-5-enyl] 2-methylprop-2-enoate?
[2-iodo-1-(methoxymethyl)-2-bicyclo[2.2.1]hept-5-enyl] 2-methylprop-2-enoate has a molecular weight of 348.18 g/mol, XLogP of 2.85, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-iodo-1-(methoxymethyl)-2-bicyclo[2.2.1]hept-5-enyl] 2-methylprop-2-enoate is sourced from PubChem (CID 66596121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).