(4Z)-4-[(5,5-dimethyloxolan-2-yl)methylidene]azepane

C13H23NO — CID 116525442

IUPAC(4Z)-4-[(5,5-dimethyloxolan-2-yl)methylidene]azepane
SMILESCC1(C)CCC(/C=C2/CCCNCC2)O1
InChIInChI=1S/C13H23NO/c1-13(2)7-5-12(15-13)10-11-4-3-8-14-9-6-11/h10,12,14H,3-9H2,1-2H3/b11-10-
InChIKeyGKYRVXRZYFYUCX-KHPPLWFESA-N
MW209.33 g/mol
LogP2.64
Rot. Bonds1

About (4Z)-4-[(5,5-dimethyloxolan-2-yl)methylidene]azepane

(4Z)-4-[(5,5-dimethyloxolan-2-yl)methylidene]azepane (PubChem CID 116525442) has the molecular formula C13H23NO and a molecular weight of 209.33 g/mol. Its IUPAC name is (4Z)-4-[(5,5-dimethyloxolan-2-yl)methylidene]azepane.

Molecular Properties

Compound Name(4Z)-4-[(5,5-dimethyloxolan-2-yl)methylidene]azepane
PubChem CID116525442
Molecular FormulaC13H23NO
Molecular Weight209.33 g/mol
Exact Mass209.18
IUPAC Name(4Z)-4-[(5,5-dimethyloxolan-2-yl)methylidene]azepane
SMILESCC1(C)CCC(/C=C2/CCCNCC2)O1
InChIInChI=1S/C13H23NO/c1-13(2)7-5-12(15-13)10-11-4-3-8-14-9-6-11/h10,12,14H,3-9H2,1-2H3/b11-10-
InChIKeyGKYRVXRZYFYUCX-KHPPLWFESA-N
XLogP2.64
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.33
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (4Z)-4-[(5,5-dimethyloxolan-2-yl)methylidene]azepane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(5,5-dimethyloxolan-2-yl)methylidene]azepane?
The IUPAC name of (4Z)-4-[(5,5-dimethyloxolan-2-yl)methylidene]azepane (CID 116525442) is (4Z)-4-[(5,5-dimethyloxolan-2-yl)methylidene]azepane.
What is the SMILES notation for (4Z)-4-[(5,5-dimethyloxolan-2-yl)methylidene]azepane?
The canonical SMILES for (4Z)-4-[(5,5-dimethyloxolan-2-yl)methylidene]azepane is CC1(C)CCC(/C=C2/CCCNCC2)O1.
What is the InChIKey of (4Z)-4-[(5,5-dimethyloxolan-2-yl)methylidene]azepane?
The InChIKey is GKYRVXRZYFYUCX-KHPPLWFESA-N. The full InChI is InChI=1S/C13H23NO/c1-13(2)7-5-12(15-13)10-11-4-3-8-14-9-6-11/h10,12,14H,3-9H2,1-2H3/b11-10-.
What are the key properties of (4Z)-4-[(5,5-dimethyloxolan-2-yl)methylidene]azepane?
(4Z)-4-[(5,5-dimethyloxolan-2-yl)methylidene]azepane has a molecular weight of 209.33 g/mol, XLogP of 2.64, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(5,5-dimethyloxolan-2-yl)methylidene]azepane is sourced from PubChem (CID 116525442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).