2-methoxyethyl (E)-3-hydroxy-2-nitrosobut-2-enoate

C7H11NO5 — CID 146258348

IUPAC2-methoxyethyl (E)-3-hydroxy-2-nitrosobut-2-enoate
SMILESCOCCOC(=O)/C(N=O)=C(/C)O
InChIInChI=1S/C7H11NO5/c1-5(9)6(8-11)7(10)13-4-3-12-2/h9H,3-4H2,1-2H3/b6-5+
InChIKeyWQUVGDIPJQZLCI-AATRIKPKSA-N
MW189.17 g/mol
LogP0.73
Rot. Bonds5

About 2-methoxyethyl (E)-3-hydroxy-2-nitrosobut-2-enoate

2-methoxyethyl (E)-3-hydroxy-2-nitrosobut-2-enoate (PubChem CID 146258348) has the molecular formula C7H11NO5 and a molecular weight of 189.17 g/mol. Its IUPAC name is 2-methoxyethyl (E)-3-hydroxy-2-nitrosobut-2-enoate.

Molecular Properties

Compound Name2-methoxyethyl (E)-3-hydroxy-2-nitrosobut-2-enoate
PubChem CID146258348
Molecular FormulaC7H11NO5
Molecular Weight189.17 g/mol
Exact Mass189.06
IUPAC Name2-methoxyethyl (E)-3-hydroxy-2-nitrosobut-2-enoate
SMILESCOCCOC(=O)/C(N=O)=C(/C)O
InChIInChI=1S/C7H11NO5/c1-5(9)6(8-11)7(10)13-4-3-12-2/h9H,3-4H2,1-2H3/b6-5+
InChIKeyWQUVGDIPJQZLCI-AATRIKPKSA-N
XLogP0.73
TPSA85.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.17
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-hydroxy-5-methoxy-2-nitrosopent-2-enoate
CID 149163407
ethyl 3-hydroxy-2-nitrosobut-2-enoate;ethyl 3-oxobutanoate
CID 160891114
bis[2-(2-methoxyethoxy)ethyl] (Z)-2,3-dimethylbut-2-enedioate
CID 58362019
bis(2-methoxyethyl) (E)-2,3-dibromobut-2-enedioate
CID 11811204
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 2-methylprop-2-enoate
CID 22918033
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 2-methylprop-2-enoate;2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 2-methylprop-2-enoate;2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 2-methylprop-2-enoate;2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 2-methylprop-2-enoate;2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 2-methylprop-2-enoate
CID 162171139
2-(2-oxopropanoyloxy)ethyl 2-oxopropanoate
CID 88878043
2-methoxyethyl 2-cyano-3-methylbut-2-enoate
CID 54054745
1-O-[2-(2-hydroxyethoxy)ethyl] 2-O-[2-(2-methoxyethoxy)ethyl] oxalate
CID 89311377
2-methoxyethyl acetate;2-methylprop-2-enoic acid
CID 162012493
methane;(E)-4-(2-methoxyethoxy)-4-oxobut-2-enoic acid
CID 157127007
2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl hydrogen carbonate
CID 87539702

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl (E)-3-hydroxy-2-nitrosobut-2-enoate?
The IUPAC name of 2-methoxyethyl (E)-3-hydroxy-2-nitrosobut-2-enoate (CID 146258348) is 2-methoxyethyl (E)-3-hydroxy-2-nitrosobut-2-enoate.
What is the SMILES notation for 2-methoxyethyl (E)-3-hydroxy-2-nitrosobut-2-enoate?
The canonical SMILES for 2-methoxyethyl (E)-3-hydroxy-2-nitrosobut-2-enoate is COCCOC(=O)/C(N=O)=C(/C)O.
What is the InChIKey of 2-methoxyethyl (E)-3-hydroxy-2-nitrosobut-2-enoate?
The InChIKey is WQUVGDIPJQZLCI-AATRIKPKSA-N. The full InChI is InChI=1S/C7H11NO5/c1-5(9)6(8-11)7(10)13-4-3-12-2/h9H,3-4H2,1-2H3/b6-5+.
What are the key properties of 2-methoxyethyl (E)-3-hydroxy-2-nitrosobut-2-enoate?
2-methoxyethyl (E)-3-hydroxy-2-nitrosobut-2-enoate has a molecular weight of 189.17 g/mol, XLogP of 0.73, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl (E)-3-hydroxy-2-nitrosobut-2-enoate is sourced from PubChem (CID 146258348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).