1-O-ethyl 5-O-methyl (2Z)-2-hydroxyiminopentanedioate

C8H13NO5 — CID 88776427

IUPAC1-O-ethyl 5-O-methyl (2Z)-2-hydroxyiminopentanedioate
SMILESCCOC(=O)/C(CCC(=O)OC)=N\O
InChIInChI=1S/C8H13NO5/c1-3-14-8(11)6(9-12)4-5-7(10)13-2/h12H,3-5H2,1-2H3/b9-6-
InChIKeyZSWPXWSKBHJTLU-TWGQIWQCSA-N
MW203.19 g/mol
LogP0.33
Rot. Bonds5

About 1-O-ethyl 5-O-methyl (2Z)-2-hydroxyiminopentanedioate

1-O-ethyl 5-O-methyl (2Z)-2-hydroxyiminopentanedioate (PubChem CID 88776427) has the molecular formula C8H13NO5 and a molecular weight of 203.19 g/mol. Its IUPAC name is 1-O-ethyl 5-O-methyl (2Z)-2-hydroxyiminopentanedioate.

Molecular Properties

Compound Name1-O-ethyl 5-O-methyl (2Z)-2-hydroxyiminopentanedioate
PubChem CID88776427
Molecular FormulaC8H13NO5
Molecular Weight203.19 g/mol
Exact Mass203.08
IUPAC Name1-O-ethyl 5-O-methyl (2Z)-2-hydroxyiminopentanedioate
SMILESCCOC(=O)/C(CCC(=O)OC)=N\O
InChIInChI=1S/C8H13NO5/c1-3-14-8(11)6(9-12)4-5-7(10)13-2/h12H,3-5H2,1-2H3/b9-6-
InChIKeyZSWPXWSKBHJTLU-TWGQIWQCSA-N
XLogP0.33
TPSA85.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.19
LogP ≤ 50.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-O-ethyl 1-O-methyl butanedioate
CID 522068
ethyl (2E)-2-hydroxyimino-5,5-dimethylhexanoate
CID 18370813
[(3Z)-4-ethoxy-3-hydroxyimino-4-oxobutyl]-diethyl-methylazanium
CID 7380937
ethyl 2-hydroxyimino-7-oxo-7-(propan-2-ylamino)heptanoate
CID 131872190
ethyl (2Z)-5-cyano-2-hydroxyiminopentanoate
CID 6399056
ethyl (2Z,4E)-2,4-bis(hydroxyimino)butanoate
CID 139266119
ethyl (2Z,4Z)-2,4-bis(hydroxyimino)-4-phenylbutanoate
CID 139266120
methyl 2-(1-ethoxyethylideneamino)acetate
CID 10986527
ethyl (2E)-5-cyclohexyl-2-hydroxyiminopentanoate
CID 18370085
ethyl (2Z,4Z)-2,4-bis(methoxyimino)octanoate
CID 19783213
ethyl 2-hydroxyiminopropanoate
CID 6399798
methyl (2Z)-2-hydroxyiminobutanoate
CID 19738587

Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 5-O-methyl (2Z)-2-hydroxyiminopentanedioate?
The IUPAC name of 1-O-ethyl 5-O-methyl (2Z)-2-hydroxyiminopentanedioate (CID 88776427) is 1-O-ethyl 5-O-methyl (2Z)-2-hydroxyiminopentanedioate.
What is the SMILES notation for 1-O-ethyl 5-O-methyl (2Z)-2-hydroxyiminopentanedioate?
The canonical SMILES for 1-O-ethyl 5-O-methyl (2Z)-2-hydroxyiminopentanedioate is CCOC(=O)/C(CCC(=O)OC)=N\O.
What is the InChIKey of 1-O-ethyl 5-O-methyl (2Z)-2-hydroxyiminopentanedioate?
The InChIKey is ZSWPXWSKBHJTLU-TWGQIWQCSA-N. The full InChI is InChI=1S/C8H13NO5/c1-3-14-8(11)6(9-12)4-5-7(10)13-2/h12H,3-5H2,1-2H3/b9-6-.
What are the key properties of 1-O-ethyl 5-O-methyl (2Z)-2-hydroxyiminopentanedioate?
1-O-ethyl 5-O-methyl (2Z)-2-hydroxyiminopentanedioate has a molecular weight of 203.19 g/mol, XLogP of 0.33, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 5-O-methyl (2Z)-2-hydroxyiminopentanedioate is sourced from PubChem (CID 88776427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).