bicyclo[2.2.1]hept-2-ene;1-butylbicyclo[2.2.1]hept-2-ene;2-(methoxymethyl)oxirane

C22H36O2 — CID 86613231

IUPACbicyclo[2.2.1]hept-2-ene;1-butylbicyclo[2.2.1]hept-2-ene;2-(methoxymethyl)oxirane
SMILESC1=CC2CCC1C2.CCCCC12C=CC(CC1)C2.COCC1CO1
InChIInChI=1S/C11H18.C7H10.C4H8O2/c1-2-3-6-11-7-4-10(9-11)5-8-11;1-2-7-4-3-6(1)5-7;1-5-2-4-3-6-4/h4,7,10H,2-3,5-6,8-9H2,1H3;1-2,6-7H,3-5H2;4H,2-3H2,1H3
InChIKeyOCWOLIKVYAPVPE-UHFFFAOYSA-N
MW332.53 g/mol
LogP5.54
Rot. Bonds5

About bicyclo[2.2.1]hept-2-ene;1-butylbicyclo[2.2.1]hept-2-ene;2-(methoxymethyl)oxirane

bicyclo[2.2.1]hept-2-ene;1-butylbicyclo[2.2.1]hept-2-ene;2-(methoxymethyl)oxirane (PubChem CID 86613231) has the molecular formula C22H36O2 and a molecular weight of 332.53 g/mol. Its IUPAC name is bicyclo[2.2.1]hept-2-ene;1-butylbicyclo[2.2.1]hept-2-ene;2-(methoxymethyl)oxirane.

Molecular Properties

Compound Namebicyclo[2.2.1]hept-2-ene;1-butylbicyclo[2.2.1]hept-2-ene;2-(methoxymethyl)oxirane
PubChem CID86613231
Molecular FormulaC22H36O2
Molecular Weight332.53 g/mol
Exact Mass332.27
IUPAC Namebicyclo[2.2.1]hept-2-ene;1-butylbicyclo[2.2.1]hept-2-ene;2-(methoxymethyl)oxirane
SMILESC1=CC2CCC1C2.CCCCC12C=CC(CC1)C2.COCC1CO1
InChIInChI=1S/C11H18.C7H10.C4H8O2/c1-2-3-6-11-7-4-10(9-11)5-8-11;1-2-7-4-3-6(1)5-7;1-5-2-4-3-6-4/h4,7,10H,2-3,5-6,8-9H2,1H3;1-2,6-7H,3-5H2;4H,2-3H2,1H3
InChIKeyOCWOLIKVYAPVPE-UHFFFAOYSA-N
XLogP5.54
TPSA21.76 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.53
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze bicyclo[2.2.1]hept-2-ene;1-butylbicyclo[2.2.1]hept-2-ene;2-(methoxymethyl)oxirane with MolForge

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Related Compounds

bicyclo[2.2.1]hept-2-ene;2-(methoxymethyl)oxirane
CID 86613232
2-(1-bicyclo[2.2.1]hept-2-enylmethoxymethyl)-3-ethyloxetane
CID 91253234
3-(1-bicyclo[2.2.1]hept-2-enyl)propyl 2-methylprop-2-eneperoxoate
CID 176907341
1-(3-ethylpent-4-enyl)bicyclo[2.2.1]hept-2-ene
CID 174974063
1-bicyclo[2.2.1]hept-2-enylmethoxy-ethyl-dimethoxysilane
CID 141272165
2-(methoxymethyl)oxirane;trimethoxysilane
CID 173003709
dimethoxymethane;bis(2-(methoxymethyl)oxirane)
CID 159900039
2-(1-bicyclo[2.2.1]hept-2-enyl)ethyl-hydroxy-silylsilane
CID 173085538
[3-(1-bicyclo[2.2.1]hept-2-enyl)-1,1-dichloropropyl]silane
CID 173337346
diiodovanadium;2-(methoxymethyl)oxirane
CID 158509470
methyl 2-(1-bicyclo[2.2.1]hept-2-enylmethyl)prop-2-enoate
CID 139688530
2-(pentoxymethyl)oxirane
CID 160890113

Frequently Asked Questions

What is the IUPAC name of bicyclo[2.2.1]hept-2-ene;1-butylbicyclo[2.2.1]hept-2-ene;2-(methoxymethyl)oxirane?
The IUPAC name of bicyclo[2.2.1]hept-2-ene;1-butylbicyclo[2.2.1]hept-2-ene;2-(methoxymethyl)oxirane (CID 86613231) is bicyclo[2.2.1]hept-2-ene;1-butylbicyclo[2.2.1]hept-2-ene;2-(methoxymethyl)oxirane.
What is the SMILES notation for bicyclo[2.2.1]hept-2-ene;1-butylbicyclo[2.2.1]hept-2-ene;2-(methoxymethyl)oxirane?
The canonical SMILES for bicyclo[2.2.1]hept-2-ene;1-butylbicyclo[2.2.1]hept-2-ene;2-(methoxymethyl)oxirane is C1=CC2CCC1C2.CCCCC12C=CC(CC1)C2.COCC1CO1.
What is the InChIKey of bicyclo[2.2.1]hept-2-ene;1-butylbicyclo[2.2.1]hept-2-ene;2-(methoxymethyl)oxirane?
The InChIKey is OCWOLIKVYAPVPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18.C7H10.C4H8O2/c1-2-3-6-11-7-4-10(9-11)5-8-11;1-2-7-4-3-6(1)5-7;1-5-2-4-3-6-4/h4,7,10H,2-3,5-6,8-9H2,1H3;1-2,6-7H,3-5H2;4H,2-3H2,1H3.
What are the key properties of bicyclo[2.2.1]hept-2-ene;1-butylbicyclo[2.2.1]hept-2-ene;2-(methoxymethyl)oxirane?
bicyclo[2.2.1]hept-2-ene;1-butylbicyclo[2.2.1]hept-2-ene;2-(methoxymethyl)oxirane has a molecular weight of 332.53 g/mol, XLogP of 5.54, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bicyclo[2.2.1]hept-2-ene;1-butylbicyclo[2.2.1]hept-2-ene;2-(methoxymethyl)oxirane is sourced from PubChem (CID 86613231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).