ethyl 3-hydroxy-5-imino-4-methyl-2-oxopentanoate

C8H13NO4 — CID 91114703

IUPACethyl 3-hydroxy-5-imino-4-methyl-2-oxopentanoate
SMILES[H]/N=C/C(C)C(O)C(=O)C(=O)OCC
InChIInChI=1S/C8H13NO4/c1-3-13-8(12)7(11)6(10)5(2)4-9/h4-6,9-10H,3H2,1-2H3/b9-4+
InChIKeyWVSUTNFVMQULQV-RUDMXATFSA-N
MW187.19 g/mol
LogP-0.23
Rot. Bonds5

About ethyl 3-hydroxy-5-imino-4-methyl-2-oxopentanoate

ethyl 3-hydroxy-5-imino-4-methyl-2-oxopentanoate (PubChem CID 91114703) has the molecular formula C8H13NO4 and a molecular weight of 187.19 g/mol. Its IUPAC name is ethyl 3-hydroxy-5-imino-4-methyl-2-oxopentanoate.

Molecular Properties

Compound Nameethyl 3-hydroxy-5-imino-4-methyl-2-oxopentanoate
PubChem CID91114703
Molecular FormulaC8H13NO4
Molecular Weight187.19 g/mol
Exact Mass187.08
IUPAC Nameethyl 3-hydroxy-5-imino-4-methyl-2-oxopentanoate
SMILES[H]/N=C/C(C)C(O)C(=O)C(=O)OCC
InChIInChI=1S/C8H13NO4/c1-3-13-8(12)7(11)6(10)5(2)4-9/h4-6,9-10H,3H2,1-2H3/b9-4+
InChIKeyWVSUTNFVMQULQV-RUDMXATFSA-N
XLogP-0.23
TPSA87.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.19
LogP ≤ 5-0.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

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ethyl 3-methyl-2-oxobutanoate;2-methyl-3-oxopropanoic acid
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CID 159370772
CID 159370772
ethyl 2-imino-2-(4-phenylpentylideneamino)acetate
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Frequently Asked Questions

What is the IUPAC name of ethyl 3-hydroxy-5-imino-4-methyl-2-oxopentanoate?
The IUPAC name of ethyl 3-hydroxy-5-imino-4-methyl-2-oxopentanoate (CID 91114703) is ethyl 3-hydroxy-5-imino-4-methyl-2-oxopentanoate.
What is the SMILES notation for ethyl 3-hydroxy-5-imino-4-methyl-2-oxopentanoate?
The canonical SMILES for ethyl 3-hydroxy-5-imino-4-methyl-2-oxopentanoate is [H]/N=C/C(C)C(O)C(=O)C(=O)OCC.
What is the InChIKey of ethyl 3-hydroxy-5-imino-4-methyl-2-oxopentanoate?
The InChIKey is WVSUTNFVMQULQV-RUDMXATFSA-N. The full InChI is InChI=1S/C8H13NO4/c1-3-13-8(12)7(11)6(10)5(2)4-9/h4-6,9-10H,3H2,1-2H3/b9-4+.
What are the key properties of ethyl 3-hydroxy-5-imino-4-methyl-2-oxopentanoate?
ethyl 3-hydroxy-5-imino-4-methyl-2-oxopentanoate has a molecular weight of 187.19 g/mol, XLogP of -0.23, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-hydroxy-5-imino-4-methyl-2-oxopentanoate is sourced from PubChem (CID 91114703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).