3-(7-methoxyheptyl)-6,6-dimethylbicyclo[3.1.0]hexane-2,4-dione

C16H26O3 — CID 19024922

IUPAC3-(7-methoxyheptyl)-6,6-dimethylbicyclo[3.1.0]hexane-2,4-dione
SMILESCOCCCCCCCC1C(=O)C2C(C1=O)C2(C)C
InChIInChI=1S/C16H26O3/c1-16(2)12-13(16)15(18)11(14(12)17)9-7-5-4-6-8-10-19-3/h11-13H,4-10H2,1-3H3
InChIKeyFZVOFBOEKYWJCY-UHFFFAOYSA-N
MW266.38 g/mol
LogP3.01
Rot. Bonds8

About 3-(7-methoxyheptyl)-6,6-dimethylbicyclo[3.1.0]hexane-2,4-dione

3-(7-methoxyheptyl)-6,6-dimethylbicyclo[3.1.0]hexane-2,4-dione (PubChem CID 19024922) has the molecular formula C16H26O3 and a molecular weight of 266.38 g/mol. Its IUPAC name is 3-(7-methoxyheptyl)-6,6-dimethylbicyclo[3.1.0]hexane-2,4-dione.

Molecular Properties

Compound Name3-(7-methoxyheptyl)-6,6-dimethylbicyclo[3.1.0]hexane-2,4-dione
PubChem CID19024922
Molecular FormulaC16H26O3
Molecular Weight266.38 g/mol
Exact Mass266.19
IUPAC Name3-(7-methoxyheptyl)-6,6-dimethylbicyclo[3.1.0]hexane-2,4-dione
SMILESCOCCCCCCCC1C(=O)C2C(C1=O)C2(C)C
InChIInChI=1S/C16H26O3/c1-16(2)12-13(16)15(18)11(14(12)17)9-7-5-4-6-8-10-19-3/h11-13H,4-10H2,1-3H3
InChIKeyFZVOFBOEKYWJCY-UHFFFAOYSA-N
XLogP3.01
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.38
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 3-(7-methoxyheptyl)-6,6-dimethylbicyclo[3.1.0]hexane-2,4-dione 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 3-(7-methoxyheptyl)-6,6-dimethylbicyclo[3.1.0]hexane-2,4-dione?
The IUPAC name of 3-(7-methoxyheptyl)-6,6-dimethylbicyclo[3.1.0]hexane-2,4-dione (CID 19024922) is 3-(7-methoxyheptyl)-6,6-dimethylbicyclo[3.1.0]hexane-2,4-dione.
What is the SMILES notation for 3-(7-methoxyheptyl)-6,6-dimethylbicyclo[3.1.0]hexane-2,4-dione?
The canonical SMILES for 3-(7-methoxyheptyl)-6,6-dimethylbicyclo[3.1.0]hexane-2,4-dione is COCCCCCCCC1C(=O)C2C(C1=O)C2(C)C.
What is the InChIKey of 3-(7-methoxyheptyl)-6,6-dimethylbicyclo[3.1.0]hexane-2,4-dione?
The InChIKey is FZVOFBOEKYWJCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O3/c1-16(2)12-13(16)15(18)11(14(12)17)9-7-5-4-6-8-10-19-3/h11-13H,4-10H2,1-3H3.
What are the key properties of 3-(7-methoxyheptyl)-6,6-dimethylbicyclo[3.1.0]hexane-2,4-dione?
3-(7-methoxyheptyl)-6,6-dimethylbicyclo[3.1.0]hexane-2,4-dione has a molecular weight of 266.38 g/mol, XLogP of 3.01, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-methoxyheptyl)-6,6-dimethylbicyclo[3.1.0]hexane-2,4-dione is sourced from PubChem (CID 19024922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).