diethyl (Z,2E,5Z)-2-ethylidene-5-hydroxyiminohex-3-enedioate

C12H17NO5 — CID 118012704

IUPACdiethyl (Z,2E,5Z)-2-ethylidene-5-hydroxyiminohex-3-enedioate
SMILESC/C=C(\C=C/C(=N/O)C(=O)OCC)C(=O)OCC
InChIInChI=1S/C12H17NO5/c1-4-9(11(14)17-5-2)7-8-10(13-16)12(15)18-6-3/h4,7-8,16H,5-6H2,1-3H3/b8-7-,9-4+,13-10-
InChIKeyJEGXVMMMNGHTHO-FSVUCYTKSA-N
MW255.27 g/mol
LogP1.45
Rot. Bonds6

About diethyl (Z,2E,5Z)-2-ethylidene-5-hydroxyiminohex-3-enedioate

diethyl (Z,2E,5Z)-2-ethylidene-5-hydroxyiminohex-3-enedioate (PubChem CID 118012704) has the molecular formula C12H17NO5 and a molecular weight of 255.27 g/mol. Its IUPAC name is diethyl (Z,2E,5Z)-2-ethylidene-5-hydroxyiminohex-3-enedioate.

Molecular Properties

Compound Namediethyl (Z,2E,5Z)-2-ethylidene-5-hydroxyiminohex-3-enedioate
PubChem CID118012704
Molecular FormulaC12H17NO5
Molecular Weight255.27 g/mol
Exact Mass255.11
IUPAC Namediethyl (Z,2E,5Z)-2-ethylidene-5-hydroxyiminohex-3-enedioate
SMILESC/C=C(\C=C/C(=N/O)C(=O)OCC)C(=O)OCC
InChIInChI=1S/C12H17NO5/c1-4-9(11(14)17-5-2)7-8-10(13-16)12(15)18-6-3/h4,7-8,16H,5-6H2,1-3H3/b8-7-,9-4+,13-10-
InChIKeyJEGXVMMMNGHTHO-FSVUCYTKSA-N
XLogP1.45
TPSA85.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.27
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl (Z,2E,5Z)-2-ethylidene-5-hydroxyiminohex-3-enedioate?
The IUPAC name of diethyl (Z,2E,5Z)-2-ethylidene-5-hydroxyiminohex-3-enedioate (CID 118012704) is diethyl (Z,2E,5Z)-2-ethylidene-5-hydroxyiminohex-3-enedioate.
What is the SMILES notation for diethyl (Z,2E,5Z)-2-ethylidene-5-hydroxyiminohex-3-enedioate?
The canonical SMILES for diethyl (Z,2E,5Z)-2-ethylidene-5-hydroxyiminohex-3-enedioate is C/C=C(\C=C/C(=N/O)C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl (Z,2E,5Z)-2-ethylidene-5-hydroxyiminohex-3-enedioate?
The InChIKey is JEGXVMMMNGHTHO-FSVUCYTKSA-N. The full InChI is InChI=1S/C12H17NO5/c1-4-9(11(14)17-5-2)7-8-10(13-16)12(15)18-6-3/h4,7-8,16H,5-6H2,1-3H3/b8-7-,9-4+,13-10-.
What are the key properties of diethyl (Z,2E,5Z)-2-ethylidene-5-hydroxyiminohex-3-enedioate?
diethyl (Z,2E,5Z)-2-ethylidene-5-hydroxyiminohex-3-enedioate has a molecular weight of 255.27 g/mol, XLogP of 1.45, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (Z,2E,5Z)-2-ethylidene-5-hydroxyiminohex-3-enedioate is sourced from PubChem (CID 118012704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).