cyclohexyl (2E)-3-oxo-2-(pyridin-2-ylmethylidene)butanoate

C16H19NO3 — CID 134112156

IUPACcyclohexyl (2E)-3-oxo-2-(pyridin-2-ylmethylidene)butanoate
SMILESCC(=O)/C(=C\c1ccccn1)C(=O)OC1CCCCC1
InChIInChI=1S/C16H19NO3/c1-12(18)15(11-13-7-5-6-10-17-13)16(19)20-14-8-3-2-4-9-14/h5-7,10-11,14H,2-4,8-9H2,1H3/b15-11+
InChIKeyOASJWNVDEFHKCC-RVDMUPIBSA-N
MW273.33 g/mol
LogP2.93
Rot. Bonds4

About cyclohexyl (2E)-3-oxo-2-(pyridin-2-ylmethylidene)butanoate

cyclohexyl (2E)-3-oxo-2-(pyridin-2-ylmethylidene)butanoate (PubChem CID 134112156) has the molecular formula C16H19NO3 and a molecular weight of 273.33 g/mol. Its IUPAC name is cyclohexyl (2E)-3-oxo-2-(pyridin-2-ylmethylidene)butanoate.

Molecular Properties

Compound Namecyclohexyl (2E)-3-oxo-2-(pyridin-2-ylmethylidene)butanoate
PubChem CID134112156
Molecular FormulaC16H19NO3
Molecular Weight273.33 g/mol
Exact Mass273.14
IUPAC Namecyclohexyl (2E)-3-oxo-2-(pyridin-2-ylmethylidene)butanoate
SMILESCC(=O)/C(=C\c1ccccn1)C(=O)OC1CCCCC1
InChIInChI=1S/C16H19NO3/c1-12(18)15(11-13-7-5-6-10-17-13)16(19)20-14-8-3-2-4-9-14/h5-7,10-11,14H,2-4,8-9H2,1H3/b15-11+
InChIKeyOASJWNVDEFHKCC-RVDMUPIBSA-N
XLogP2.93
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of cyclohexyl (2E)-3-oxo-2-(pyridin-2-ylmethylidene)butanoate?
The IUPAC name of cyclohexyl (2E)-3-oxo-2-(pyridin-2-ylmethylidene)butanoate (CID 134112156) is cyclohexyl (2E)-3-oxo-2-(pyridin-2-ylmethylidene)butanoate.
What is the SMILES notation for cyclohexyl (2E)-3-oxo-2-(pyridin-2-ylmethylidene)butanoate?
The canonical SMILES for cyclohexyl (2E)-3-oxo-2-(pyridin-2-ylmethylidene)butanoate is CC(=O)/C(=C\c1ccccn1)C(=O)OC1CCCCC1.
What is the InChIKey of cyclohexyl (2E)-3-oxo-2-(pyridin-2-ylmethylidene)butanoate?
The InChIKey is OASJWNVDEFHKCC-RVDMUPIBSA-N. The full InChI is InChI=1S/C16H19NO3/c1-12(18)15(11-13-7-5-6-10-17-13)16(19)20-14-8-3-2-4-9-14/h5-7,10-11,14H,2-4,8-9H2,1H3/b15-11+.
What are the key properties of cyclohexyl (2E)-3-oxo-2-(pyridin-2-ylmethylidene)butanoate?
cyclohexyl (2E)-3-oxo-2-(pyridin-2-ylmethylidene)butanoate has a molecular weight of 273.33 g/mol, XLogP of 2.93, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl (2E)-3-oxo-2-(pyridin-2-ylmethylidene)butanoate is sourced from PubChem (CID 134112156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).