(E)-2-oxohex-4-enoic acid

C6H8O3 — CID 5280996

IUPAC(E)-2-oxohex-4-enoic acid
SMILESC/C=C/CC(=O)C(=O)O
InChIInChI=1S/C6H8O3/c1-2-3-4-5(7)6(8)9/h2-3H,4H2,1H3,(H,8,9)/b3-2+
InChIKeyXGNKMQBCAVIQOR-NSCUHMNNSA-N
MW128.13 g/mol
LogP0.61
Rot. Bonds3

About (E)-2-oxohex-4-enoic acid

(E)-2-oxohex-4-enoic acid (PubChem CID 5280996) has the molecular formula C6H8O3 and a molecular weight of 128.13 g/mol. Its IUPAC name is (E)-2-oxohex-4-enoic acid.

Molecular Properties

Compound Name(E)-2-oxohex-4-enoic acid
PubChem CID5280996
Molecular FormulaC6H8O3
Molecular Weight128.13 g/mol
Exact Mass128.05
IUPAC Name(E)-2-oxohex-4-enoic acid
SMILESC/C=C/CC(=O)C(=O)O
InChIInChI=1S/C6H8O3/c1-2-3-4-5(7)6(8)9/h2-3H,4H2,1H3,(H,8,9)/b3-2+
InChIKeyXGNKMQBCAVIQOR-NSCUHMNNSA-N
XLogP0.61
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.13
LogP ≤ 50.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-2-oxohex-4-enoic acid?
The IUPAC name of (E)-2-oxohex-4-enoic acid (CID 5280996) is (E)-2-oxohex-4-enoic acid.
What is the SMILES notation for (E)-2-oxohex-4-enoic acid?
The canonical SMILES for (E)-2-oxohex-4-enoic acid is C/C=C/CC(=O)C(=O)O.
What is the InChIKey of (E)-2-oxohex-4-enoic acid?
The InChIKey is XGNKMQBCAVIQOR-NSCUHMNNSA-N. The full InChI is InChI=1S/C6H8O3/c1-2-3-4-5(7)6(8)9/h2-3H,4H2,1H3,(H,8,9)/b3-2+.
What are the key properties of (E)-2-oxohex-4-enoic acid?
(E)-2-oxohex-4-enoic acid has a molecular weight of 128.13 g/mol, XLogP of 0.61, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-oxohex-4-enoic acid is sourced from PubChem (CID 5280996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).