2-[(2E)-3,7-dimethylocta-2,6-dienyl]propanedioic acid

C13H20O4 — CID 12530186

IUPAC2-[(2E)-3,7-dimethylocta-2,6-dienyl]propanedioic acid
SMILESCC(C)=CCC/C(C)=C/CC(C(=O)O)C(=O)O
InChIInChI=1S/C13H20O4/c1-9(2)5-4-6-10(3)7-8-11(12(14)15)13(16)17/h5,7,11H,4,6,8H2,1-3H3,(H,14,15)(H,16,17)/b10-7+
InChIKeyCXGASOOHQODCNR-JXMROGBWSA-N
MW240.30 g/mol
LogP2.85
Rot. Bonds7

About 2-[(2E)-3,7-dimethylocta-2,6-dienyl]propanedioic acid

2-[(2E)-3,7-dimethylocta-2,6-dienyl]propanedioic acid (PubChem CID 12530186) has the molecular formula C13H20O4 and a molecular weight of 240.30 g/mol. Its IUPAC name is 2-[(2E)-3,7-dimethylocta-2,6-dienyl]propanedioic acid.

Molecular Properties

Compound Name2-[(2E)-3,7-dimethylocta-2,6-dienyl]propanedioic acid
PubChem CID12530186
Molecular FormulaC13H20O4
Molecular Weight240.30 g/mol
Exact Mass240.14
IUPAC Name2-[(2E)-3,7-dimethylocta-2,6-dienyl]propanedioic acid
SMILESCC(C)=CCC/C(C)=C/CC(C(=O)O)C(=O)O
InChIInChI=1S/C13H20O4/c1-9(2)5-4-6-10(3)7-8-11(12(14)15)13(16)17/h5,7,11H,4,6,8H2,1-3H3,(H,14,15)(H,16,17)/b10-7+
InChIKeyCXGASOOHQODCNR-JXMROGBWSA-N
XLogP2.85
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[(2E)-3,7-dimethylocta-2,6-dienyl]propanedioic 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-[(2E)-3,7-dimethylocta-2,6-dienyl]propanedioic acid?
The IUPAC name of 2-[(2E)-3,7-dimethylocta-2,6-dienyl]propanedioic acid (CID 12530186) is 2-[(2E)-3,7-dimethylocta-2,6-dienyl]propanedioic acid.
What is the SMILES notation for 2-[(2E)-3,7-dimethylocta-2,6-dienyl]propanedioic acid?
The canonical SMILES for 2-[(2E)-3,7-dimethylocta-2,6-dienyl]propanedioic acid is CC(C)=CCC/C(C)=C/CC(C(=O)O)C(=O)O.
What is the InChIKey of 2-[(2E)-3,7-dimethylocta-2,6-dienyl]propanedioic acid?
The InChIKey is CXGASOOHQODCNR-JXMROGBWSA-N. The full InChI is InChI=1S/C13H20O4/c1-9(2)5-4-6-10(3)7-8-11(12(14)15)13(16)17/h5,7,11H,4,6,8H2,1-3H3,(H,14,15)(H,16,17)/b10-7+.
What are the key properties of 2-[(2E)-3,7-dimethylocta-2,6-dienyl]propanedioic acid?
2-[(2E)-3,7-dimethylocta-2,6-dienyl]propanedioic acid has a molecular weight of 240.30 g/mol, XLogP of 2.85, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E)-3,7-dimethylocta-2,6-dienyl]propanedioic acid is sourced from PubChem (CID 12530186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).