ethyl 2-hydroxy-4-oxohex-2-enoate

C8H12O4 — CID 40535556

IUPACethyl 2-hydroxy-4-oxohex-2-enoate
SMILESCCOC(=O)C(O)=CC(=O)CC
InChIInChI=1S/C8H12O4/c1-3-6(9)5-7(10)8(11)12-4-2/h5,10H,3-4H2,1-2H3
InChIKeyOUXMMBFKIDQKRZ-UHFFFAOYSA-N
MW172.18 g/mol
LogP0.97
Rot. Bonds4

About ethyl 2-hydroxy-4-oxohex-2-enoate

ethyl 2-hydroxy-4-oxohex-2-enoate (PubChem CID 40535556) has the molecular formula C8H12O4 and a molecular weight of 172.18 g/mol. Its IUPAC name is ethyl 2-hydroxy-4-oxohex-2-enoate.

Molecular Properties

Compound Nameethyl 2-hydroxy-4-oxohex-2-enoate
PubChem CID40535556
Molecular FormulaC8H12O4
Molecular Weight172.18 g/mol
Exact Mass172.07
IUPAC Nameethyl 2-hydroxy-4-oxohex-2-enoate
SMILESCCOC(=O)C(O)=CC(=O)CC
InChIInChI=1S/C8H12O4/c1-3-6(9)5-7(10)8(11)12-4-2/h5,10H,3-4H2,1-2H3
InChIKeyOUXMMBFKIDQKRZ-UHFFFAOYSA-N
XLogP0.97
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.18
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-hydroxy-4-oxohex-2-enoate?
The IUPAC name of ethyl 2-hydroxy-4-oxohex-2-enoate (CID 40535556) is ethyl 2-hydroxy-4-oxohex-2-enoate.
What is the SMILES notation for ethyl 2-hydroxy-4-oxohex-2-enoate?
The canonical SMILES for ethyl 2-hydroxy-4-oxohex-2-enoate is CCOC(=O)C(O)=CC(=O)CC.
What is the InChIKey of ethyl 2-hydroxy-4-oxohex-2-enoate?
The InChIKey is OUXMMBFKIDQKRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O4/c1-3-6(9)5-7(10)8(11)12-4-2/h5,10H,3-4H2,1-2H3.
What are the key properties of ethyl 2-hydroxy-4-oxohex-2-enoate?
ethyl 2-hydroxy-4-oxohex-2-enoate has a molecular weight of 172.18 g/mol, XLogP of 0.97, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-hydroxy-4-oxohex-2-enoate is sourced from PubChem (CID 40535556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).