11-methyl-2-(3-methylbut-2-enoxymethyl)-3-oxa-11-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene

C18H23NO2 — CID 57307923

IUPAC11-methyl-2-(3-methylbut-2-enoxymethyl)-3-oxa-11-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene
SMILESCC(C)=CCOCc1oc2cccc3c2c1CN(C)CC3
InChIInChI=1S/C18H23NO2/c1-13(2)8-10-20-12-17-15-11-19(3)9-7-14-5-4-6-16(21-17)18(14)15/h4-6,8H,7,9-12H2,1-3H3
InChIKeyIOEKLAQTQWZHBG-UHFFFAOYSA-N
MW285.39 g/mol
LogP3.90
Rot. Bonds4

About 11-methyl-2-(3-methylbut-2-enoxymethyl)-3-oxa-11-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene

11-methyl-2-(3-methylbut-2-enoxymethyl)-3-oxa-11-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene (PubChem CID 57307923) has the molecular formula C18H23NO2 and a molecular weight of 285.39 g/mol. Its IUPAC name is 11-methyl-2-(3-methylbut-2-enoxymethyl)-3-oxa-11-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene.

Molecular Properties

Compound Name11-methyl-2-(3-methylbut-2-enoxymethyl)-3-oxa-11-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene
PubChem CID57307923
Molecular FormulaC18H23NO2
Molecular Weight285.39 g/mol
Exact Mass285.17
IUPAC Name11-methyl-2-(3-methylbut-2-enoxymethyl)-3-oxa-11-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene
SMILESCC(C)=CCOCc1oc2cccc3c2c1CN(C)CC3
InChIInChI=1S/C18H23NO2/c1-13(2)8-10-20-12-17-15-11-19(3)9-7-14-5-4-6-16(21-17)18(14)15/h4-6,8H,7,9-12H2,1-3H3
InChIKeyIOEKLAQTQWZHBG-UHFFFAOYSA-N
XLogP3.90
TPSA25.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.39
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 11-methyl-2-(3-methylbut-2-enoxymethyl)-3-oxa-11-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene?
The IUPAC name of 11-methyl-2-(3-methylbut-2-enoxymethyl)-3-oxa-11-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene (CID 57307923) is 11-methyl-2-(3-methylbut-2-enoxymethyl)-3-oxa-11-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene.
What is the SMILES notation for 11-methyl-2-(3-methylbut-2-enoxymethyl)-3-oxa-11-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene?
The canonical SMILES for 11-methyl-2-(3-methylbut-2-enoxymethyl)-3-oxa-11-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene is CC(C)=CCOCc1oc2cccc3c2c1CN(C)CC3.
What is the InChIKey of 11-methyl-2-(3-methylbut-2-enoxymethyl)-3-oxa-11-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene?
The InChIKey is IOEKLAQTQWZHBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO2/c1-13(2)8-10-20-12-17-15-11-19(3)9-7-14-5-4-6-16(21-17)18(14)15/h4-6,8H,7,9-12H2,1-3H3.
What are the key properties of 11-methyl-2-(3-methylbut-2-enoxymethyl)-3-oxa-11-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene?
11-methyl-2-(3-methylbut-2-enoxymethyl)-3-oxa-11-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene has a molecular weight of 285.39 g/mol, XLogP of 3.90, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 11-methyl-2-(3-methylbut-2-enoxymethyl)-3-oxa-11-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene is sourced from PubChem (CID 57307923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).