ethyl 3-ethoxy-3-hydroxyiminopropanoate

C7H13NO4 — CID 88785854

IUPACethyl 3-ethoxy-3-hydroxyiminopropanoate
SMILESCCOC(=O)CC(=NO)OCC
InChIInChI=1S/C7H13NO4/c1-3-11-6(8-10)5-7(9)12-4-2/h10H,3-5H2,1-2H3
InChIKeyCQRUKFZNWMXJNU-UHFFFAOYSA-N
MW175.18 g/mol
LogP0.76
Rot. Bonds4

About ethyl 3-ethoxy-3-hydroxyiminopropanoate

ethyl 3-ethoxy-3-hydroxyiminopropanoate (PubChem CID 88785854) has the molecular formula C7H13NO4 and a molecular weight of 175.18 g/mol. Its IUPAC name is ethyl 3-ethoxy-3-hydroxyiminopropanoate.

Molecular Properties

Compound Nameethyl 3-ethoxy-3-hydroxyiminopropanoate
PubChem CID88785854
Molecular FormulaC7H13NO4
Molecular Weight175.18 g/mol
Exact Mass175.08
IUPAC Nameethyl 3-ethoxy-3-hydroxyiminopropanoate
SMILESCCOC(=O)CC(=NO)OCC
InChIInChI=1S/C7H13NO4/c1-3-11-6(8-10)5-7(9)12-4-2/h10H,3-5H2,1-2H3
InChIKeyCQRUKFZNWMXJNU-UHFFFAOYSA-N
XLogP0.76
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.18
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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

diethyl N,N'-dihydroxypropanediimidate
CID 174681376
diethyl propanedioate;titanium
CID 174779178
diethyl propanedioate;ethane
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ethyl 3-bromo-3-oxopropanoate
CID 19802399
ethyl 3-oxobutanoate;nitrous acid
CID 174806724
potassium;diethyl propanedioate;sulfanide
CID 159289328
butane;diethyl propanedioate
CID 87110467
3-O-(3-ethoxy-3-oxopropanoyl) 1-O-ethyl propanedioate
CID 15707103
diethyl propanedioate;3-O-ethyl 1-O-methyl propanedioate
CID 91497468
ethyl propanoate;methane
CID 161360642
alumane;ethyl propanoate
CID 174257559
chromium(2+);ethyl 3-oxobutanoate
CID 19859999

Frequently Asked Questions

What is the IUPAC name of ethyl 3-ethoxy-3-hydroxyiminopropanoate?
The IUPAC name of ethyl 3-ethoxy-3-hydroxyiminopropanoate (CID 88785854) is ethyl 3-ethoxy-3-hydroxyiminopropanoate.
What is the SMILES notation for ethyl 3-ethoxy-3-hydroxyiminopropanoate?
The canonical SMILES for ethyl 3-ethoxy-3-hydroxyiminopropanoate is CCOC(=O)CC(=NO)OCC.
What is the InChIKey of ethyl 3-ethoxy-3-hydroxyiminopropanoate?
The InChIKey is CQRUKFZNWMXJNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO4/c1-3-11-6(8-10)5-7(9)12-4-2/h10H,3-5H2,1-2H3.
What are the key properties of ethyl 3-ethoxy-3-hydroxyiminopropanoate?
ethyl 3-ethoxy-3-hydroxyiminopropanoate has a molecular weight of 175.18 g/mol, XLogP of 0.76, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-ethoxy-3-hydroxyiminopropanoate is sourced from PubChem (CID 88785854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).