1-(4,6-dimethyl-7-oxabicyclo[4.1.0]hept-2-en-2-yl)azepane

C14H23NO — CID 12570839

IUPAC1-(4,6-dimethyl-7-oxabicyclo[4.1.0]hept-2-en-2-yl)azepane
SMILESCC1C=C(N2CCCCCC2)C2OC2(C)C1
InChIInChI=1S/C14H23NO/c1-11-9-12(13-14(2,10-11)16-13)15-7-5-3-4-6-8-15/h9,11,13H,3-8,10H2,1-2H3
InChIKeyTZHISPMGZLTDSZ-UHFFFAOYSA-N
MW221.34 g/mol
LogP2.94
Rot. Bonds1

About 1-(4,6-dimethyl-7-oxabicyclo[4.1.0]hept-2-en-2-yl)azepane

1-(4,6-dimethyl-7-oxabicyclo[4.1.0]hept-2-en-2-yl)azepane (PubChem CID 12570839) has the molecular formula C14H23NO and a molecular weight of 221.34 g/mol. Its IUPAC name is 1-(4,6-dimethyl-7-oxabicyclo[4.1.0]hept-2-en-2-yl)azepane.

Molecular Properties

Compound Name1-(4,6-dimethyl-7-oxabicyclo[4.1.0]hept-2-en-2-yl)azepane
PubChem CID12570839
Molecular FormulaC14H23NO
Molecular Weight221.34 g/mol
Exact Mass221.18
IUPAC Name1-(4,6-dimethyl-7-oxabicyclo[4.1.0]hept-2-en-2-yl)azepane
SMILESCC1C=C(N2CCCCCC2)C2OC2(C)C1
InChIInChI=1S/C14H23NO/c1-11-9-12(13-14(2,10-11)16-13)15-7-5-3-4-6-8-15/h9,11,13H,3-8,10H2,1-2H3
InChIKeyTZHISPMGZLTDSZ-UHFFFAOYSA-N
XLogP2.94
TPSA15.77 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.34
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4,6-dimethyl-7-oxabicyclo[4.1.0]hept-2-en-2-yl)azepane?
The IUPAC name of 1-(4,6-dimethyl-7-oxabicyclo[4.1.0]hept-2-en-2-yl)azepane (CID 12570839) is 1-(4,6-dimethyl-7-oxabicyclo[4.1.0]hept-2-en-2-yl)azepane.
What is the SMILES notation for 1-(4,6-dimethyl-7-oxabicyclo[4.1.0]hept-2-en-2-yl)azepane?
The canonical SMILES for 1-(4,6-dimethyl-7-oxabicyclo[4.1.0]hept-2-en-2-yl)azepane is CC1C=C(N2CCCCCC2)C2OC2(C)C1.
What is the InChIKey of 1-(4,6-dimethyl-7-oxabicyclo[4.1.0]hept-2-en-2-yl)azepane?
The InChIKey is TZHISPMGZLTDSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO/c1-11-9-12(13-14(2,10-11)16-13)15-7-5-3-4-6-8-15/h9,11,13H,3-8,10H2,1-2H3.
What are the key properties of 1-(4,6-dimethyl-7-oxabicyclo[4.1.0]hept-2-en-2-yl)azepane?
1-(4,6-dimethyl-7-oxabicyclo[4.1.0]hept-2-en-2-yl)azepane has a molecular weight of 221.34 g/mol, XLogP of 2.94, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,6-dimethyl-7-oxabicyclo[4.1.0]hept-2-en-2-yl)azepane is sourced from PubChem (CID 12570839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).