methyl (Z,5E)-5-hydroxyimino-2-propan-2-ylidenepent-3-enoate

C9H13NO3 — CID 90273769

IUPACmethyl (Z,5E)-5-hydroxyimino-2-propan-2-ylidenepent-3-enoate
SMILESCOC(=O)C(/C=C\C=N\O)=C(C)C
InChIInChI=1S/C9H13NO3/c1-7(2)8(9(11)13-3)5-4-6-10-12/h4-6,12H,1-3H3/b5-4-,10-6+
InChIKeyUEUTZYXJXPVDCO-VWJYOPCBSA-N
MW183.21 g/mol
LogP1.51
Rot. Bonds3

About methyl (Z,5E)-5-hydroxyimino-2-propan-2-ylidenepent-3-enoate

methyl (Z,5E)-5-hydroxyimino-2-propan-2-ylidenepent-3-enoate (PubChem CID 90273769) has the molecular formula C9H13NO3 and a molecular weight of 183.21 g/mol. Its IUPAC name is methyl (Z,5E)-5-hydroxyimino-2-propan-2-ylidenepent-3-enoate.

Molecular Properties

Compound Namemethyl (Z,5E)-5-hydroxyimino-2-propan-2-ylidenepent-3-enoate
PubChem CID90273769
Molecular FormulaC9H13NO3
Molecular Weight183.21 g/mol
Exact Mass183.09
IUPAC Namemethyl (Z,5E)-5-hydroxyimino-2-propan-2-ylidenepent-3-enoate
SMILESCOC(=O)C(/C=C\C=N\O)=C(C)C
InChIInChI=1S/C9H13NO3/c1-7(2)8(9(11)13-3)5-4-6-10-12/h4-6,12H,1-3H3/b5-4-,10-6+
InChIKeyUEUTZYXJXPVDCO-VWJYOPCBSA-N
XLogP1.51
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.21
LogP ≤ 51.51
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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Frequently Asked Questions

What is the IUPAC name of methyl (Z,5E)-5-hydroxyimino-2-propan-2-ylidenepent-3-enoate?
The IUPAC name of methyl (Z,5E)-5-hydroxyimino-2-propan-2-ylidenepent-3-enoate (CID 90273769) is methyl (Z,5E)-5-hydroxyimino-2-propan-2-ylidenepent-3-enoate.
What is the SMILES notation for methyl (Z,5E)-5-hydroxyimino-2-propan-2-ylidenepent-3-enoate?
The canonical SMILES for methyl (Z,5E)-5-hydroxyimino-2-propan-2-ylidenepent-3-enoate is COC(=O)C(/C=C\C=N\O)=C(C)C.
What is the InChIKey of methyl (Z,5E)-5-hydroxyimino-2-propan-2-ylidenepent-3-enoate?
The InChIKey is UEUTZYXJXPVDCO-VWJYOPCBSA-N. The full InChI is InChI=1S/C9H13NO3/c1-7(2)8(9(11)13-3)5-4-6-10-12/h4-6,12H,1-3H3/b5-4-,10-6+.
What are the key properties of methyl (Z,5E)-5-hydroxyimino-2-propan-2-ylidenepent-3-enoate?
methyl (Z,5E)-5-hydroxyimino-2-propan-2-ylidenepent-3-enoate has a molecular weight of 183.21 g/mol, XLogP of 1.51, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z,5E)-5-hydroxyimino-2-propan-2-ylidenepent-3-enoate is sourced from PubChem (CID 90273769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).