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

C12H19NO2 — CID 135543300

IUPAC3-(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-JRHXQAKDSA-N
MW209.29 g/mol
LogP2.81
Rot. Bonds3

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

3-(cyclohexyliminomethyl)-4-hydroxypent-3-en-2-one (PubChem CID 135543300) has the molecular formula C12H19NO2 and a molecular weight of 209.29 g/mol. Its IUPAC name is 3-(cyclohexyliminomethyl)-4-hydroxypent-3-en-2-one.

Molecular Properties

Compound Name3-(cyclohexyliminomethyl)-4-hydroxypent-3-en-2-one
PubChem CID135543300
Molecular FormulaC12H19NO2
Molecular Weight209.29 g/mol
Exact Mass209.14
IUPAC Name3-(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-JRHXQAKDSA-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 3-(cyclohexyliminomethyl)-4-hydroxypent-3-en-2-one?
The IUPAC name of 3-(cyclohexyliminomethyl)-4-hydroxypent-3-en-2-one (CID 135543300) is 3-(cyclohexyliminomethyl)-4-hydroxypent-3-en-2-one.
What is the SMILES notation for 3-(cyclohexyliminomethyl)-4-hydroxypent-3-en-2-one?
The canonical SMILES for 3-(cyclohexyliminomethyl)-4-hydroxypent-3-en-2-one is CC(=O)C(/C=N/C1CCCCC1)=C(C)O.
What is the InChIKey of 3-(cyclohexyliminomethyl)-4-hydroxypent-3-en-2-one?
The InChIKey is DYXNDFDURPRUKQ-JRHXQAKDSA-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 3-(cyclohexyliminomethyl)-4-hydroxypent-3-en-2-one?
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 3-(cyclohexyliminomethyl)-4-hydroxypent-3-en-2-one is sourced from PubChem (CID 135543300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).