8-propan-2-yloxyoct-6-ene-2,5-dione

C11H18O3 — CID 123255191

IUPAC8-propan-2-yloxyoct-6-ene-2,5-dione
SMILESCC(=O)CCC(=O)C=CCOC(C)C
InChIInChI=1S/C11H18O3/c1-9(2)14-8-4-5-11(13)7-6-10(3)12/h4-5,9H,6-8H2,1-3H3
InChIKeySCVQBIBVRDZUQB-UHFFFAOYSA-N
MW198.26 g/mol
LogP1.91
Rot. Bonds7

About 8-propan-2-yloxyoct-6-ene-2,5-dione

8-propan-2-yloxyoct-6-ene-2,5-dione (PubChem CID 123255191) has the molecular formula C11H18O3 and a molecular weight of 198.26 g/mol. Its IUPAC name is 8-propan-2-yloxyoct-6-ene-2,5-dione.

Molecular Properties

Compound Name8-propan-2-yloxyoct-6-ene-2,5-dione
PubChem CID123255191
Molecular FormulaC11H18O3
Molecular Weight198.26 g/mol
Exact Mass198.13
IUPAC Name8-propan-2-yloxyoct-6-ene-2,5-dione
SMILESCC(=O)CCC(=O)C=CCOC(C)C
InChIInChI=1S/C11H18O3/c1-9(2)14-8-4-5-11(13)7-6-10(3)12/h4-5,9H,6-8H2,1-3H3
InChIKeySCVQBIBVRDZUQB-UHFFFAOYSA-N
XLogP1.91
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.26
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 8-propan-2-yloxyoct-6-ene-2,5-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 8-propan-2-yloxyoct-6-ene-2,5-dione?
The IUPAC name of 8-propan-2-yloxyoct-6-ene-2,5-dione (CID 123255191) is 8-propan-2-yloxyoct-6-ene-2,5-dione.
What is the SMILES notation for 8-propan-2-yloxyoct-6-ene-2,5-dione?
The canonical SMILES for 8-propan-2-yloxyoct-6-ene-2,5-dione is CC(=O)CCC(=O)C=CCOC(C)C.
What is the InChIKey of 8-propan-2-yloxyoct-6-ene-2,5-dione?
The InChIKey is SCVQBIBVRDZUQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O3/c1-9(2)14-8-4-5-11(13)7-6-10(3)12/h4-5,9H,6-8H2,1-3H3.
What are the key properties of 8-propan-2-yloxyoct-6-ene-2,5-dione?
8-propan-2-yloxyoct-6-ene-2,5-dione has a molecular weight of 198.26 g/mol, XLogP of 1.91, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-propan-2-yloxyoct-6-ene-2,5-dione is sourced from PubChem (CID 123255191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).