4-carboxyimino-2,7-dimethylocta-2,6-dienedioic acid

C11H13NO6 — CID 175333031

IUPAC4-carboxyimino-2,7-dimethylocta-2,6-dienedioic acid
SMILESCC(=CCC(C=C(C)C(=O)O)=NC(=O)O)C(=O)O
InChIInChI=1S/C11H13NO6/c1-6(9(13)14)3-4-8(12-11(17)18)5-7(2)10(15)16/h3,5H,4H2,1-2H3,(H,13,14)(H,15,16)(H,17,18)
InChIKeyZDSMUWXDERKMFK-UHFFFAOYSA-N
MW255.23 g/mol
LogP1.56
Rot. Bonds5

About 4-carboxyimino-2,7-dimethylocta-2,6-dienedioic acid

4-carboxyimino-2,7-dimethylocta-2,6-dienedioic acid (PubChem CID 175333031) has the molecular formula C11H13NO6 and a molecular weight of 255.23 g/mol. Its IUPAC name is 4-carboxyimino-2,7-dimethylocta-2,6-dienedioic acid.

Molecular Properties

Compound Name4-carboxyimino-2,7-dimethylocta-2,6-dienedioic acid
PubChem CID175333031
Molecular FormulaC11H13NO6
Molecular Weight255.23 g/mol
Exact Mass255.07
IUPAC Name4-carboxyimino-2,7-dimethylocta-2,6-dienedioic acid
SMILESCC(=CCC(C=C(C)C(=O)O)=NC(=O)O)C(=O)O
InChIInChI=1S/C11H13NO6/c1-6(9(13)14)3-4-8(12-11(17)18)5-7(2)10(15)16/h3,5H,4H2,1-2H3,(H,13,14)(H,15,16)(H,17,18)
InChIKeyZDSMUWXDERKMFK-UHFFFAOYSA-N
XLogP1.56
TPSA124.26 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.23
LogP ≤ 51.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-carboxyimino-2,7-dimethylocta-2,6-dienedioic acid?
The IUPAC name of 4-carboxyimino-2,7-dimethylocta-2,6-dienedioic acid (CID 175333031) is 4-carboxyimino-2,7-dimethylocta-2,6-dienedioic acid.
What is the SMILES notation for 4-carboxyimino-2,7-dimethylocta-2,6-dienedioic acid?
The canonical SMILES for 4-carboxyimino-2,7-dimethylocta-2,6-dienedioic acid is CC(=CCC(C=C(C)C(=O)O)=NC(=O)O)C(=O)O.
What is the InChIKey of 4-carboxyimino-2,7-dimethylocta-2,6-dienedioic acid?
The InChIKey is ZDSMUWXDERKMFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO6/c1-6(9(13)14)3-4-8(12-11(17)18)5-7(2)10(15)16/h3,5H,4H2,1-2H3,(H,13,14)(H,15,16)(H,17,18).
What are the key properties of 4-carboxyimino-2,7-dimethylocta-2,6-dienedioic acid?
4-carboxyimino-2,7-dimethylocta-2,6-dienedioic acid has a molecular weight of 255.23 g/mol, XLogP of 1.56, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-carboxyimino-2,7-dimethylocta-2,6-dienedioic acid is sourced from PubChem (CID 175333031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).