(Z)-4-oxohex-2-enedioic acid

C6H6O5 — CID 5280500

IUPAC(Z)-4-oxohex-2-enedioic acid
SMILESO=C(O)/C=C\C(=O)CC(=O)O
InChIInChI=1S/C6H6O5/c7-4(3-6(10)11)1-2-5(8)9/h1-2H,3H2,(H,8,9)(H,10,11)/b2-1-
InChIKeySOXXPQLIZIPMIZ-UPHRSURJSA-N
MW158.11 g/mol
LogP-0.33
Rot. Bonds4

About (Z)-4-oxohex-2-enedioic acid

(Z)-4-oxohex-2-enedioic acid (PubChem CID 5280500) has the molecular formula C6H6O5 and a molecular weight of 158.11 g/mol. Its IUPAC name is (Z)-4-oxohex-2-enedioic acid.

Molecular Properties

Compound Name(Z)-4-oxohex-2-enedioic acid
PubChem CID5280500
Molecular FormulaC6H6O5
Molecular Weight158.11 g/mol
Exact Mass158.02
IUPAC Name(Z)-4-oxohex-2-enedioic acid
SMILESO=C(O)/C=C\C(=O)CC(=O)O
InChIInChI=1S/C6H6O5/c7-4(3-6(10)11)1-2-5(8)9/h1-2H,3H2,(H,8,9)(H,10,11)/b2-1-
InChIKeySOXXPQLIZIPMIZ-UPHRSURJSA-N
XLogP-0.33
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.11
LogP ≤ 5-0.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-4-oxohex-2-enedioic acid?
The IUPAC name of (Z)-4-oxohex-2-enedioic acid (CID 5280500) is (Z)-4-oxohex-2-enedioic acid.
What is the SMILES notation for (Z)-4-oxohex-2-enedioic acid?
The canonical SMILES for (Z)-4-oxohex-2-enedioic acid is O=C(O)/C=C\C(=O)CC(=O)O.
What is the InChIKey of (Z)-4-oxohex-2-enedioic acid?
The InChIKey is SOXXPQLIZIPMIZ-UPHRSURJSA-N. The full InChI is InChI=1S/C6H6O5/c7-4(3-6(10)11)1-2-5(8)9/h1-2H,3H2,(H,8,9)(H,10,11)/b2-1-.
What are the key properties of (Z)-4-oxohex-2-enedioic acid?
(Z)-4-oxohex-2-enedioic acid has a molecular weight of 158.11 g/mol, XLogP of -0.33, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-oxohex-2-enedioic acid is sourced from PubChem (CID 5280500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).