(E)-3-(cyclohexyliminomethyl)-4-hydroxypent-3-en-2-one

C12H19NO2 — CID 135547778

IUPAC(E)-3-(cyclohexyliminomethyl)-4-hydroxypent-3-en-2-one
SMILESCC(=O)C(/C=N/C1CCCCC1)=C(\C)O
InChIInChI=1S/C12H19NO2/c1-9(14)12(10(2)15)8-13-11-6-4-3-5-7-11/h8,11,14H,3-7H2,1-2H3/b12-9+,13-8+
InChIKeyDYXNDFDURPRUKQ-GHEQENTPSA-N
MW209.29 g/mol
LogP2.81
Rot. Bonds3

About (E)-3-(cyclohexyliminomethyl)-4-hydroxypent-3-en-2-one

(E)-3-(cyclohexyliminomethyl)-4-hydroxypent-3-en-2-one (PubChem CID 135547778) has the molecular formula C12H19NO2 and a molecular weight of 209.29 g/mol. Its IUPAC name is (E)-3-(cyclohexyliminomethyl)-4-hydroxypent-3-en-2-one.

Molecular Properties

Compound Name(E)-3-(cyclohexyliminomethyl)-4-hydroxypent-3-en-2-one
PubChem CID135547778
Molecular FormulaC12H19NO2
Molecular Weight209.29 g/mol
Exact Mass209.14
IUPAC Name(E)-3-(cyclohexyliminomethyl)-4-hydroxypent-3-en-2-one
SMILESCC(=O)C(/C=N/C1CCCCC1)=C(\C)O
InChIInChI=1S/C12H19NO2/c1-9(14)12(10(2)15)8-13-11-6-4-3-5-7-11/h8,11,14H,3-7H2,1-2H3/b12-9+,13-8+
InChIKeyDYXNDFDURPRUKQ-GHEQENTPSA-N
XLogP2.81
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.29
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', '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 (E)-3-(cyclohexyliminomethyl)-4-hydroxypent-3-en-2-one?
The IUPAC name of (E)-3-(cyclohexyliminomethyl)-4-hydroxypent-3-en-2-one (CID 135547778) is (E)-3-(cyclohexyliminomethyl)-4-hydroxypent-3-en-2-one.
What is the SMILES notation for (E)-3-(cyclohexyliminomethyl)-4-hydroxypent-3-en-2-one?
The canonical SMILES for (E)-3-(cyclohexyliminomethyl)-4-hydroxypent-3-en-2-one is CC(=O)C(/C=N/C1CCCCC1)=C(\C)O.
What is the InChIKey of (E)-3-(cyclohexyliminomethyl)-4-hydroxypent-3-en-2-one?
The InChIKey is DYXNDFDURPRUKQ-GHEQENTPSA-N. The full InChI is InChI=1S/C12H19NO2/c1-9(14)12(10(2)15)8-13-11-6-4-3-5-7-11/h8,11,14H,3-7H2,1-2H3/b12-9+,13-8+.
What are the key properties of (E)-3-(cyclohexyliminomethyl)-4-hydroxypent-3-en-2-one?
(E)-3-(cyclohexyliminomethyl)-4-hydroxypent-3-en-2-one has a molecular weight of 209.29 g/mol, XLogP of 2.81, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(cyclohexyliminomethyl)-4-hydroxypent-3-en-2-one is sourced from PubChem (CID 135547778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).