(E)-2-oxohex-3-enoate

C6H7O3- — CID 122706046

IUPAC(E)-2-oxohex-3-enoate
SMILESCC/C=C/C(=O)C(=O)[O-]
InChIInChI=1S/C6H8O3/c1-2-3-4-5(7)6(8)9/h3-4H,2H2,1H3,(H,8,9)/p-1/b4-3+
InChIKeySKGFXOFUJGUPDM-ONEGZZNKSA-M
MW127.12 g/mol
LogP-0.73
Rot. Bonds3

About (E)-2-oxohex-3-enoate

(E)-2-oxohex-3-enoate (PubChem CID 122706046) has the molecular formula C6H7O3- and a molecular weight of 127.12 g/mol. Its IUPAC name is (E)-2-oxohex-3-enoate.

Molecular Properties

Compound Name(E)-2-oxohex-3-enoate
PubChem CID122706046
Molecular FormulaC6H7O3-
Molecular Weight127.12 g/mol
Exact Mass127.04
IUPAC Name(E)-2-oxohex-3-enoate
SMILESCC/C=C/C(=O)C(=O)[O-]
InChIInChI=1S/C6H8O3/c1-2-3-4-5(7)6(8)9/h3-4H,2H2,1H3,(H,8,9)/p-1/b4-3+
InChIKeySKGFXOFUJGUPDM-ONEGZZNKSA-M
XLogP-0.73
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500127.12
LogP ≤ 5-0.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-oxohex-3-enoate?
The IUPAC name of (E)-2-oxohex-3-enoate (CID 122706046) is (E)-2-oxohex-3-enoate.
What is the SMILES notation for (E)-2-oxohex-3-enoate?
The canonical SMILES for (E)-2-oxohex-3-enoate is CC/C=C/C(=O)C(=O)[O-].
What is the InChIKey of (E)-2-oxohex-3-enoate?
The InChIKey is SKGFXOFUJGUPDM-ONEGZZNKSA-M. The full InChI is InChI=1S/C6H8O3/c1-2-3-4-5(7)6(8)9/h3-4H,2H2,1H3,(H,8,9)/p-1/b4-3+.
What are the key properties of (E)-2-oxohex-3-enoate?
(E)-2-oxohex-3-enoate has a molecular weight of 127.12 g/mol, XLogP of -0.73, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-oxohex-3-enoate is sourced from PubChem (CID 122706046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).