ethyl 3-hydroxy-2-nitrosobut-2-enoate;ethyl 2-(4-methylcyclohexyl)oxyimino-3-oxobutanoate

C19H30N2O8 — CID 157353016

IUPACethyl 3-hydroxy-2-nitrosobut-2-enoate;ethyl 2-(4-methylcyclohexyl)oxyimino-3-oxobutanoate
SMILESCCOC(=O)C(=NOC1CCC(C)CC1)C(C)=O.CCOC(=O)C(N=O)=C(C)O
InChIInChI=1S/C13H21NO4.C6H9NO4/c1-4-17-13(16)12(10(3)15)14-18-11-7-5-9(2)6-8-11;1-3-11-6(9)5(7-10)4(2)8/h9,11H,4-8H2,1-3H3;8H,3H2,1-2H3
InChIKeyXIUBNEOTWWJPKZ-UHFFFAOYSA-N
MW414.46 g/mol
LogP3.20
Rot. Bonds8

About ethyl 3-hydroxy-2-nitrosobut-2-enoate;ethyl 2-(4-methylcyclohexyl)oxyimino-3-oxobutanoate

ethyl 3-hydroxy-2-nitrosobut-2-enoate;ethyl 2-(4-methylcyclohexyl)oxyimino-3-oxobutanoate (PubChem CID 157353016) has the molecular formula C19H30N2O8 and a molecular weight of 414.46 g/mol. Its IUPAC name is ethyl 3-hydroxy-2-nitrosobut-2-enoate;ethyl 2-(4-methylcyclohexyl)oxyimino-3-oxobutanoate.

Molecular Properties

Compound Nameethyl 3-hydroxy-2-nitrosobut-2-enoate;ethyl 2-(4-methylcyclohexyl)oxyimino-3-oxobutanoate
PubChem CID157353016
Molecular FormulaC19H30N2O8
Molecular Weight414.46 g/mol
Exact Mass414.20
IUPAC Nameethyl 3-hydroxy-2-nitrosobut-2-enoate;ethyl 2-(4-methylcyclohexyl)oxyimino-3-oxobutanoate
SMILESCCOC(=O)C(=NOC1CCC(C)CC1)C(C)=O.CCOC(=O)C(N=O)=C(C)O
InChIInChI=1S/C13H21NO4.C6H9NO4/c1-4-17-13(16)12(10(3)15)14-18-11-7-5-9(2)6-8-11;1-3-11-6(9)5(7-10)4(2)8/h9,11H,4-8H2,1-3H3;8H,3H2,1-2H3
InChIKeyXIUBNEOTWWJPKZ-UHFFFAOYSA-N
XLogP3.20
TPSA140.92 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.46
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-hydroxy-2-nitrosobut-2-enoate;ethyl 2-(4-methylcyclohexyl)oxyimino-3-oxobutanoate?
The IUPAC name of ethyl 3-hydroxy-2-nitrosobut-2-enoate;ethyl 2-(4-methylcyclohexyl)oxyimino-3-oxobutanoate (CID 157353016) is ethyl 3-hydroxy-2-nitrosobut-2-enoate;ethyl 2-(4-methylcyclohexyl)oxyimino-3-oxobutanoate.
What is the SMILES notation for ethyl 3-hydroxy-2-nitrosobut-2-enoate;ethyl 2-(4-methylcyclohexyl)oxyimino-3-oxobutanoate?
The canonical SMILES for ethyl 3-hydroxy-2-nitrosobut-2-enoate;ethyl 2-(4-methylcyclohexyl)oxyimino-3-oxobutanoate is CCOC(=O)C(=NOC1CCC(C)CC1)C(C)=O.CCOC(=O)C(N=O)=C(C)O.
What is the InChIKey of ethyl 3-hydroxy-2-nitrosobut-2-enoate;ethyl 2-(4-methylcyclohexyl)oxyimino-3-oxobutanoate?
The InChIKey is XIUBNEOTWWJPKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO4.C6H9NO4/c1-4-17-13(16)12(10(3)15)14-18-11-7-5-9(2)6-8-11;1-3-11-6(9)5(7-10)4(2)8/h9,11H,4-8H2,1-3H3;8H,3H2,1-2H3.
What are the key properties of ethyl 3-hydroxy-2-nitrosobut-2-enoate;ethyl 2-(4-methylcyclohexyl)oxyimino-3-oxobutanoate?
ethyl 3-hydroxy-2-nitrosobut-2-enoate;ethyl 2-(4-methylcyclohexyl)oxyimino-3-oxobutanoate has a molecular weight of 414.46 g/mol, XLogP of 3.20, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-hydroxy-2-nitrosobut-2-enoate;ethyl 2-(4-methylcyclohexyl)oxyimino-3-oxobutanoate is sourced from PubChem (CID 157353016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).