6-oxo-6-(4-oxohex-5-enoxy)hexanoic acid

C12H18O5 — CID 87158228

IUPAC6-oxo-6-(4-oxohex-5-enoxy)hexanoic acid
SMILESC=CC(=O)CCCOC(=O)CCCCC(=O)O
InChIInChI=1S/C12H18O5/c1-2-10(13)6-5-9-17-12(16)8-4-3-7-11(14)15/h2H,1,3-9H2,(H,14,15)
InChIKeyZGBWWNDICOQGNN-UHFFFAOYSA-N
MW242.27 g/mol
LogP1.71
Rot. Bonds10

About 6-oxo-6-(4-oxohex-5-enoxy)hexanoic acid

6-oxo-6-(4-oxohex-5-enoxy)hexanoic acid (PubChem CID 87158228) has the molecular formula C12H18O5 and a molecular weight of 242.27 g/mol. Its IUPAC name is 6-oxo-6-(4-oxohex-5-enoxy)hexanoic acid.

Molecular Properties

Compound Name6-oxo-6-(4-oxohex-5-enoxy)hexanoic acid
PubChem CID87158228
Molecular FormulaC12H18O5
Molecular Weight242.27 g/mol
Exact Mass242.12
IUPAC Name6-oxo-6-(4-oxohex-5-enoxy)hexanoic acid
SMILESC=CC(=O)CCCOC(=O)CCCCC(=O)O
InChIInChI=1S/C12H18O5/c1-2-10(13)6-5-9-17-12(16)8-4-3-7-11(14)15/h2H,1,3-9H2,(H,14,15)
InChIKeyZGBWWNDICOQGNN-UHFFFAOYSA-N
XLogP1.71
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.27
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6-oxo-6-(4-oxohex-5-enoxy)hexanoic acid 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 6-oxo-6-(4-oxohex-5-enoxy)hexanoic acid?
The IUPAC name of 6-oxo-6-(4-oxohex-5-enoxy)hexanoic acid (CID 87158228) is 6-oxo-6-(4-oxohex-5-enoxy)hexanoic acid.
What is the SMILES notation for 6-oxo-6-(4-oxohex-5-enoxy)hexanoic acid?
The canonical SMILES for 6-oxo-6-(4-oxohex-5-enoxy)hexanoic acid is C=CC(=O)CCCOC(=O)CCCCC(=O)O.
What is the InChIKey of 6-oxo-6-(4-oxohex-5-enoxy)hexanoic acid?
The InChIKey is ZGBWWNDICOQGNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O5/c1-2-10(13)6-5-9-17-12(16)8-4-3-7-11(14)15/h2H,1,3-9H2,(H,14,15).
What are the key properties of 6-oxo-6-(4-oxohex-5-enoxy)hexanoic acid?
6-oxo-6-(4-oxohex-5-enoxy)hexanoic acid has a molecular weight of 242.27 g/mol, XLogP of 1.71, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-oxo-6-(4-oxohex-5-enoxy)hexanoic acid is sourced from PubChem (CID 87158228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).