(E)-4-[(5Z)-5-hydroxyiminocyclohexen-1-yl]but-3-en-2-one

C10H13NO2 — CID 91540164

IUPAC(E)-4-[(5Z)-5-hydroxyiminocyclohexen-1-yl]but-3-en-2-one
SMILESCC(=O)/C=C/C1=CCC/C(=N/O)C1
InChIInChI=1S/C10H13NO2/c1-8(12)5-6-9-3-2-4-10(7-9)11-13/h3,5-6,13H,2,4,7H2,1H3/b6-5+,11-10-
InChIKeyYLNBARHQVYDSAN-QDNCIWMKSA-N
MW179.22 g/mol
LogP2.07
Rot. Bonds2

About (E)-4-[(5Z)-5-hydroxyiminocyclohexen-1-yl]but-3-en-2-one

(E)-4-[(5Z)-5-hydroxyiminocyclohexen-1-yl]but-3-en-2-one (PubChem CID 91540164) has the molecular formula C10H13NO2 and a molecular weight of 179.22 g/mol. Its IUPAC name is (E)-4-[(5Z)-5-hydroxyiminocyclohexen-1-yl]but-3-en-2-one.

Molecular Properties

Compound Name(E)-4-[(5Z)-5-hydroxyiminocyclohexen-1-yl]but-3-en-2-one
PubChem CID91540164
Molecular FormulaC10H13NO2
Molecular Weight179.22 g/mol
Exact Mass179.09
IUPAC Name(E)-4-[(5Z)-5-hydroxyiminocyclohexen-1-yl]but-3-en-2-one
SMILESCC(=O)/C=C/C1=CCC/C(=N/O)C1
InChIInChI=1S/C10H13NO2/c1-8(12)5-6-9-3-2-4-10(7-9)11-13/h3,5-6,13H,2,4,7H2,1H3/b6-5+,11-10-
InChIKeyYLNBARHQVYDSAN-QDNCIWMKSA-N
XLogP2.07
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.22
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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'}

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Frequently Asked Questions

What is the IUPAC name of (E)-4-[(5Z)-5-hydroxyiminocyclohexen-1-yl]but-3-en-2-one?
The IUPAC name of (E)-4-[(5Z)-5-hydroxyiminocyclohexen-1-yl]but-3-en-2-one (CID 91540164) is (E)-4-[(5Z)-5-hydroxyiminocyclohexen-1-yl]but-3-en-2-one.
What is the SMILES notation for (E)-4-[(5Z)-5-hydroxyiminocyclohexen-1-yl]but-3-en-2-one?
The canonical SMILES for (E)-4-[(5Z)-5-hydroxyiminocyclohexen-1-yl]but-3-en-2-one is CC(=O)/C=C/C1=CCC/C(=N/O)C1.
What is the InChIKey of (E)-4-[(5Z)-5-hydroxyiminocyclohexen-1-yl]but-3-en-2-one?
The InChIKey is YLNBARHQVYDSAN-QDNCIWMKSA-N. The full InChI is InChI=1S/C10H13NO2/c1-8(12)5-6-9-3-2-4-10(7-9)11-13/h3,5-6,13H,2,4,7H2,1H3/b6-5+,11-10-.
What are the key properties of (E)-4-[(5Z)-5-hydroxyiminocyclohexen-1-yl]but-3-en-2-one?
(E)-4-[(5Z)-5-hydroxyiminocyclohexen-1-yl]but-3-en-2-one has a molecular weight of 179.22 g/mol, XLogP of 2.07, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[(5Z)-5-hydroxyiminocyclohexen-1-yl]but-3-en-2-one is sourced from PubChem (CID 91540164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).