ethyl (Z,5E)-5-hydroxyimino-2-methylidenepent-3-enoate

C8H11NO3 — CID 146407574

IUPACethyl (Z,5E)-5-hydroxyimino-2-methylidenepent-3-enoate
SMILESC=C(/C=C\C=N\O)C(=O)OCC
InChIInChI=1S/C8H11NO3/c1-3-12-8(10)7(2)5-4-6-9-11/h4-6,11H,2-3H2,1H3/b5-4-,9-6+
InChIKeyAFYQMJBXRKLVSZ-KMOPYBJPSA-N
MW169.18 g/mol
LogP1.12
Rot. Bonds4

About ethyl (Z,5E)-5-hydroxyimino-2-methylidenepent-3-enoate

ethyl (Z,5E)-5-hydroxyimino-2-methylidenepent-3-enoate (PubChem CID 146407574) has the molecular formula C8H11NO3 and a molecular weight of 169.18 g/mol. Its IUPAC name is ethyl (Z,5E)-5-hydroxyimino-2-methylidenepent-3-enoate.

Molecular Properties

Compound Nameethyl (Z,5E)-5-hydroxyimino-2-methylidenepent-3-enoate
PubChem CID146407574
Molecular FormulaC8H11NO3
Molecular Weight169.18 g/mol
Exact Mass169.07
IUPAC Nameethyl (Z,5E)-5-hydroxyimino-2-methylidenepent-3-enoate
SMILESC=C(/C=C\C=N\O)C(=O)OCC
InChIInChI=1S/C8H11NO3/c1-3-12-8(10)7(2)5-4-6-9-11/h4-6,11H,2-3H2,1H3/b5-4-,9-6+
InChIKeyAFYQMJBXRKLVSZ-KMOPYBJPSA-N
XLogP1.12
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.18
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Related Compounds

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CID 173366689
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CID 89180128
ethyl (3Z)-5-hydrazinyl-2-methylidenehexa-3,5-dienoate
CID 143114007
ethyl 2-methylidene-4-phenylbut-3-enoate
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ethyl 2-(aminodiazenyl)prop-2-enoate
CID 135041077
ethyl (2Z,4E)-2,4-bis(hydroxyimino)butanoate
CID 139266119
diethyl 2-methylidenepropanedioate;mercury
CID 174815236
ethyl 2-methylprop-2-enoate
CID 130475774
ethyl (2Z)-2-hydroxyimino-3-methylbut-3-enoate
CID 134961994
ethyl (2E)-2-hydroxyiminobut-3-enoate
CID 138059477

Frequently Asked Questions

What is the IUPAC name of ethyl (Z,5E)-5-hydroxyimino-2-methylidenepent-3-enoate?
The IUPAC name of ethyl (Z,5E)-5-hydroxyimino-2-methylidenepent-3-enoate (CID 146407574) is ethyl (Z,5E)-5-hydroxyimino-2-methylidenepent-3-enoate.
What is the SMILES notation for ethyl (Z,5E)-5-hydroxyimino-2-methylidenepent-3-enoate?
The canonical SMILES for ethyl (Z,5E)-5-hydroxyimino-2-methylidenepent-3-enoate is C=C(/C=C\C=N\O)C(=O)OCC.
What is the InChIKey of ethyl (Z,5E)-5-hydroxyimino-2-methylidenepent-3-enoate?
The InChIKey is AFYQMJBXRKLVSZ-KMOPYBJPSA-N. The full InChI is InChI=1S/C8H11NO3/c1-3-12-8(10)7(2)5-4-6-9-11/h4-6,11H,2-3H2,1H3/b5-4-,9-6+.
What are the key properties of ethyl (Z,5E)-5-hydroxyimino-2-methylidenepent-3-enoate?
ethyl (Z,5E)-5-hydroxyimino-2-methylidenepent-3-enoate has a molecular weight of 169.18 g/mol, XLogP of 1.12, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z,5E)-5-hydroxyimino-2-methylidenepent-3-enoate is sourced from PubChem (CID 146407574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).