tert-butyl 4-(cyclohexylmethoxy)-2-[(5-methyl-3-pyridinyl)methylidene]-3-oxobutanoate

C22H31NO4 — CID 91461746

IUPACtert-butyl 4-(cyclohexylmethoxy)-2-[(5-methyl-3-pyridinyl)methylidene]-3-oxobutanoate
SMILESCc1cncc(C=C(C(=O)COCC2CCCCC2)C(=O)OC(C)(C)C)c1
InChIInChI=1S/C22H31NO4/c1-16-10-18(13-23-12-16)11-19(21(25)27-22(2,3)4)20(24)15-26-14-17-8-6-5-7-9-17/h10-13,17H,5-9,14-15H2,1-4H3
InChIKeyJSQKGLLFCMUOJH-UHFFFAOYSA-N
MW373.49 g/mol
LogP4.28
Rot. Bonds7

About tert-butyl 4-(cyclohexylmethoxy)-2-[(5-methyl-3-pyridinyl)methylidene]-3-oxobutanoate

tert-butyl 4-(cyclohexylmethoxy)-2-[(5-methyl-3-pyridinyl)methylidene]-3-oxobutanoate (PubChem CID 91461746) has the molecular formula C22H31NO4 and a molecular weight of 373.49 g/mol. Its IUPAC name is tert-butyl 4-(cyclohexylmethoxy)-2-[(5-methyl-3-pyridinyl)methylidene]-3-oxobutanoate.

Molecular Properties

Compound Nametert-butyl 4-(cyclohexylmethoxy)-2-[(5-methyl-3-pyridinyl)methylidene]-3-oxobutanoate
PubChem CID91461746
Molecular FormulaC22H31NO4
Molecular Weight373.49 g/mol
Exact Mass373.23
IUPAC Nametert-butyl 4-(cyclohexylmethoxy)-2-[(5-methyl-3-pyridinyl)methylidene]-3-oxobutanoate
SMILESCc1cncc(C=C(C(=O)COCC2CCCCC2)C(=O)OC(C)(C)C)c1
InChIInChI=1S/C22H31NO4/c1-16-10-18(13-23-12-16)11-19(21(25)27-22(2,3)4)20(24)15-26-14-17-8-6-5-7-9-17/h10-13,17H,5-9,14-15H2,1-4H3
InChIKeyJSQKGLLFCMUOJH-UHFFFAOYSA-N
XLogP4.28
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.49
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 tert-butyl 4-(cyclohexylmethoxy)-2-[(5-methyl-3-pyridinyl)methylidene]-3-oxobutanoate?
The IUPAC name of tert-butyl 4-(cyclohexylmethoxy)-2-[(5-methyl-3-pyridinyl)methylidene]-3-oxobutanoate (CID 91461746) is tert-butyl 4-(cyclohexylmethoxy)-2-[(5-methyl-3-pyridinyl)methylidene]-3-oxobutanoate.
What is the SMILES notation for tert-butyl 4-(cyclohexylmethoxy)-2-[(5-methyl-3-pyridinyl)methylidene]-3-oxobutanoate?
The canonical SMILES for tert-butyl 4-(cyclohexylmethoxy)-2-[(5-methyl-3-pyridinyl)methylidene]-3-oxobutanoate is Cc1cncc(C=C(C(=O)COCC2CCCCC2)C(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl 4-(cyclohexylmethoxy)-2-[(5-methyl-3-pyridinyl)methylidene]-3-oxobutanoate?
The InChIKey is JSQKGLLFCMUOJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31NO4/c1-16-10-18(13-23-12-16)11-19(21(25)27-22(2,3)4)20(24)15-26-14-17-8-6-5-7-9-17/h10-13,17H,5-9,14-15H2,1-4H3.
What are the key properties of tert-butyl 4-(cyclohexylmethoxy)-2-[(5-methyl-3-pyridinyl)methylidene]-3-oxobutanoate?
tert-butyl 4-(cyclohexylmethoxy)-2-[(5-methyl-3-pyridinyl)methylidene]-3-oxobutanoate has a molecular weight of 373.49 g/mol, XLogP of 4.28, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(cyclohexylmethoxy)-2-[(5-methyl-3-pyridinyl)methylidene]-3-oxobutanoate is sourced from PubChem (CID 91461746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).