ethyl 3-hydroxy-2-oxohex-5-enoate

C8H12O4 — CID 57138971

IUPACethyl 3-hydroxy-2-oxohex-5-enoate
SMILESC=CCC(O)C(=O)C(=O)OCC
InChIInChI=1S/C8H12O4/c1-3-5-6(9)7(10)8(11)12-4-2/h3,6,9H,1,4-5H2,2H3
InChIKeyLFXMPUUKZMXREB-UHFFFAOYSA-N
MW172.18 g/mol
LogP0.06
Rot. Bonds5

About ethyl 3-hydroxy-2-oxohex-5-enoate

ethyl 3-hydroxy-2-oxohex-5-enoate (PubChem CID 57138971) has the molecular formula C8H12O4 and a molecular weight of 172.18 g/mol. Its IUPAC name is ethyl 3-hydroxy-2-oxohex-5-enoate.

Molecular Properties

Compound Nameethyl 3-hydroxy-2-oxohex-5-enoate
PubChem CID57138971
Molecular FormulaC8H12O4
Molecular Weight172.18 g/mol
Exact Mass172.07
IUPAC Nameethyl 3-hydroxy-2-oxohex-5-enoate
SMILESC=CCC(O)C(=O)C(=O)OCC
InChIInChI=1S/C8H12O4/c1-3-5-6(9)7(10)8(11)12-4-2/h3,6,9H,1,4-5H2,2H3
InChIKeyLFXMPUUKZMXREB-UHFFFAOYSA-N
XLogP0.06
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.18
LogP ≤ 50.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Methyl (3R)-3-hydroxy-5-hexenoate
CID 14110569
t-Butyl (3r)-3-hydroxyl-5-hexenoate
CID 11171417
ethyl (3R)-3-hydroxyhex-5-enoate
CID 14110567
Ethyl 3-hydroxyhex-5-enoate
CID 14110566
Methyl 3-hydroxyhex-5-enoate
CID 14110568
(3R)-2,3-dimethoxyhex-5-enoic acid
CID 57697729
5-Propoxyhex-5-en-3-yl 3-hydroxypentanoate
CID 59994847
Tert-butyl 3-hydroxyhex-5-enoate
CID 85423773
Ethenyl 3-hydroxyhex-5-enoate
CID 88768254
(2,3-Dihydroxy-2-methoxyhex-5-enoyl) 2,3-dihydroxy-2-methoxyhex-5-enoate
CID 88836876
propan-2-yl (3R)-3-hydroxyhex-5-enoate
CID 89272955
(3S)-3-pent-4-enoxypentanoic acid
CID 90121275

Frequently Asked Questions

What is the IUPAC name of ethyl 3-hydroxy-2-oxohex-5-enoate?
The IUPAC name of ethyl 3-hydroxy-2-oxohex-5-enoate (CID 57138971) is ethyl 3-hydroxy-2-oxohex-5-enoate.
What is the SMILES notation for ethyl 3-hydroxy-2-oxohex-5-enoate?
The canonical SMILES for ethyl 3-hydroxy-2-oxohex-5-enoate is C=CCC(O)C(=O)C(=O)OCC.
What is the InChIKey of ethyl 3-hydroxy-2-oxohex-5-enoate?
The InChIKey is LFXMPUUKZMXREB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O4/c1-3-5-6(9)7(10)8(11)12-4-2/h3,6,9H,1,4-5H2,2H3.
What are the key properties of ethyl 3-hydroxy-2-oxohex-5-enoate?
ethyl 3-hydroxy-2-oxohex-5-enoate has a molecular weight of 172.18 g/mol, XLogP of 0.06, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-hydroxy-2-oxohex-5-enoate is sourced from PubChem (CID 57138971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).