(E)-2-methyl-5-oxohex-3-enedioate

C7H6O5-2 — CID 122706497

IUPAC(E)-2-methyl-5-oxohex-3-enedioate
SMILESCC(/C=C/C(=O)C(=O)[O-])C(=O)[O-]
InChIInChI=1S/C7H8O5/c1-4(6(9)10)2-3-5(8)7(11)12/h2-4H,1H3,(H,9,10)(H,11,12)/p-2/b3-2+
InChIKeyOQBDUIUEEGGDSS-NSCUHMNNSA-L
MW170.12 g/mol
LogP-2.75
Rot. Bonds4

About (E)-2-methyl-5-oxohex-3-enedioate

(E)-2-methyl-5-oxohex-3-enedioate (PubChem CID 122706497) has the molecular formula C7H6O5-2 and a molecular weight of 170.12 g/mol. Its IUPAC name is (E)-2-methyl-5-oxohex-3-enedioate.

Molecular Properties

Compound Name(E)-2-methyl-5-oxohex-3-enedioate
PubChem CID122706497
Molecular FormulaC7H6O5-2
Molecular Weight170.12 g/mol
Exact Mass170.02
IUPAC Name(E)-2-methyl-5-oxohex-3-enedioate
SMILESCC(/C=C/C(=O)C(=O)[O-])C(=O)[O-]
InChIInChI=1S/C7H8O5/c1-4(6(9)10)2-3-5(8)7(11)12/h2-4H,1H3,(H,9,10)(H,11,12)/p-2/b3-2+
InChIKeyOQBDUIUEEGGDSS-NSCUHMNNSA-L
XLogP-2.75
TPSA97.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.12
LogP ≤ 5-2.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-2-methyl-5-oxohex-3-enedioate?
The IUPAC name of (E)-2-methyl-5-oxohex-3-enedioate (CID 122706497) is (E)-2-methyl-5-oxohex-3-enedioate.
What is the SMILES notation for (E)-2-methyl-5-oxohex-3-enedioate?
The canonical SMILES for (E)-2-methyl-5-oxohex-3-enedioate is CC(/C=C/C(=O)C(=O)[O-])C(=O)[O-].
What is the InChIKey of (E)-2-methyl-5-oxohex-3-enedioate?
The InChIKey is OQBDUIUEEGGDSS-NSCUHMNNSA-L. The full InChI is InChI=1S/C7H8O5/c1-4(6(9)10)2-3-5(8)7(11)12/h2-4H,1H3,(H,9,10)(H,11,12)/p-2/b3-2+.
What are the key properties of (E)-2-methyl-5-oxohex-3-enedioate?
(E)-2-methyl-5-oxohex-3-enedioate has a molecular weight of 170.12 g/mol, XLogP of -2.75, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-methyl-5-oxohex-3-enedioate is sourced from PubChem (CID 122706497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).