(2E,4E)-2,7-dimethylocta-2,4-dienedioic acid

C10H14O4 — CID 10954516

IUPAC(2E,4E)-2,7-dimethylocta-2,4-dienedioic acid
SMILESC/C(=C\C=C\CC(C)C(=O)O)C(=O)O
InChIInChI=1S/C10H14O4/c1-7(9(11)12)5-3-4-6-8(2)10(13)14/h3-5,8H,6H2,1-2H3,(H,11,12)(H,13,14)/b4-3+,7-5+
InChIKeyZBXYMKUZCWCGPC-BDWKERMESA-N
MW198.22 g/mol
LogP1.68
Rot. Bonds5

About (2E,4E)-2,7-dimethylocta-2,4-dienedioic acid

(2E,4E)-2,7-dimethylocta-2,4-dienedioic acid (PubChem CID 10954516) has the molecular formula C10H14O4 and a molecular weight of 198.22 g/mol. Its IUPAC name is (2E,4E)-2,7-dimethylocta-2,4-dienedioic acid.

Molecular Properties

Compound Name(2E,4E)-2,7-dimethylocta-2,4-dienedioic acid
PubChem CID10954516
Molecular FormulaC10H14O4
Molecular Weight198.22 g/mol
Exact Mass198.09
IUPAC Name(2E,4E)-2,7-dimethylocta-2,4-dienedioic acid
SMILESC/C(=C\C=C\CC(C)C(=O)O)C(=O)O
InChIInChI=1S/C10H14O4/c1-7(9(11)12)5-3-4-6-8(2)10(13)14/h3-5,8H,6H2,1-2H3,(H,11,12)(H,13,14)/b4-3+,7-5+
InChIKeyZBXYMKUZCWCGPC-BDWKERMESA-N
XLogP1.68
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 51.68
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'}

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Frequently Asked Questions

What is the IUPAC name of (2E,4E)-2,7-dimethylocta-2,4-dienedioic acid?
The IUPAC name of (2E,4E)-2,7-dimethylocta-2,4-dienedioic acid (CID 10954516) is (2E,4E)-2,7-dimethylocta-2,4-dienedioic acid.
What is the SMILES notation for (2E,4E)-2,7-dimethylocta-2,4-dienedioic acid?
The canonical SMILES for (2E,4E)-2,7-dimethylocta-2,4-dienedioic acid is C/C(=C\C=C\CC(C)C(=O)O)C(=O)O.
What is the InChIKey of (2E,4E)-2,7-dimethylocta-2,4-dienedioic acid?
The InChIKey is ZBXYMKUZCWCGPC-BDWKERMESA-N. The full InChI is InChI=1S/C10H14O4/c1-7(9(11)12)5-3-4-6-8(2)10(13)14/h3-5,8H,6H2,1-2H3,(H,11,12)(H,13,14)/b4-3+,7-5+.
What are the key properties of (2E,4E)-2,7-dimethylocta-2,4-dienedioic acid?
(2E,4E)-2,7-dimethylocta-2,4-dienedioic acid has a molecular weight of 198.22 g/mol, XLogP of 1.68, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-2,7-dimethylocta-2,4-dienedioic acid is sourced from PubChem (CID 10954516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).