2,6-dimethylocta-2,4,6-trienedioic acid

C10H12O4 — CID 91189353

IUPAC2,6-dimethylocta-2,4,6-trienedioic acid
SMILESCC(C=CC=C(C)C(=O)O)=CC(=O)O
InChIInChI=1S/C10H12O4/c1-7(6-9(11)12)4-3-5-8(2)10(13)14/h3-6H,1-2H3,(H,11,12)(H,13,14)
InChIKeyHNZAFDYQWMPQOK-UHFFFAOYSA-N
MW196.20 g/mol
LogP1.60
Rot. Bonds4

About 2,6-dimethylocta-2,4,6-trienedioic acid

2,6-dimethylocta-2,4,6-trienedioic acid (PubChem CID 91189353) has the molecular formula C10H12O4 and a molecular weight of 196.20 g/mol. Its IUPAC name is 2,6-dimethylocta-2,4,6-trienedioic acid.

Molecular Properties

Compound Name2,6-dimethylocta-2,4,6-trienedioic acid
PubChem CID91189353
Molecular FormulaC10H12O4
Molecular Weight196.20 g/mol
Exact Mass196.07
IUPAC Name2,6-dimethylocta-2,4,6-trienedioic acid
SMILESCC(C=CC=C(C)C(=O)O)=CC(=O)O
InChIInChI=1S/C10H12O4/c1-7(6-9(11)12)4-3-5-8(2)10(13)14/h3-6H,1-2H3,(H,11,12)(H,13,14)
InChIKeyHNZAFDYQWMPQOK-UHFFFAOYSA-N
XLogP1.60
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.20
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2,6-dimethylocta-2,4,6-trienedioic 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 2,6-dimethylocta-2,4,6-trienedioic acid?
The IUPAC name of 2,6-dimethylocta-2,4,6-trienedioic acid (CID 91189353) is 2,6-dimethylocta-2,4,6-trienedioic acid.
What is the SMILES notation for 2,6-dimethylocta-2,4,6-trienedioic acid?
The canonical SMILES for 2,6-dimethylocta-2,4,6-trienedioic acid is CC(C=CC=C(C)C(=O)O)=CC(=O)O.
What is the InChIKey of 2,6-dimethylocta-2,4,6-trienedioic acid?
The InChIKey is HNZAFDYQWMPQOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O4/c1-7(6-9(11)12)4-3-5-8(2)10(13)14/h3-6H,1-2H3,(H,11,12)(H,13,14).
What are the key properties of 2,6-dimethylocta-2,4,6-trienedioic acid?
2,6-dimethylocta-2,4,6-trienedioic acid has a molecular weight of 196.20 g/mol, XLogP of 1.60, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethylocta-2,4,6-trienedioic acid is sourced from PubChem (CID 91189353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).