[(Z)-3-oxobutan-2-ylideneamino] cyclohexanecarboxylate

C11H17NO3 — CID 58805765

IUPAC[(Z)-3-oxobutan-2-ylideneamino] cyclohexanecarboxylate
SMILESCC(=O)/C(C)=N\OC(=O)C1CCCCC1
InChIInChI=1S/C11H17NO3/c1-8(9(2)13)12-15-11(14)10-6-4-3-5-7-10/h10H,3-7H2,1-2H3/b12-8-
InChIKeyDWCWAWOZGOAMBB-WQLSENKSSA-N
MW211.26 g/mol
LogP2.07
Rot. Bonds3

About [(Z)-3-oxobutan-2-ylideneamino] cyclohexanecarboxylate

[(Z)-3-oxobutan-2-ylideneamino] cyclohexanecarboxylate (PubChem CID 58805765) has the molecular formula C11H17NO3 and a molecular weight of 211.26 g/mol. Its IUPAC name is [(Z)-3-oxobutan-2-ylideneamino] cyclohexanecarboxylate.

Molecular Properties

Compound Name[(Z)-3-oxobutan-2-ylideneamino] cyclohexanecarboxylate
PubChem CID58805765
Molecular FormulaC11H17NO3
Molecular Weight211.26 g/mol
Exact Mass211.12
IUPAC Name[(Z)-3-oxobutan-2-ylideneamino] cyclohexanecarboxylate
SMILESCC(=O)/C(C)=N\OC(=O)C1CCCCC1
InChIInChI=1S/C11H17NO3/c1-8(9(2)13)12-15-11(14)10-6-4-3-5-7-10/h10H,3-7H2,1-2H3/b12-8-
InChIKeyDWCWAWOZGOAMBB-WQLSENKSSA-N
XLogP2.07
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.26
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', '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 [(Z)-3-oxobutan-2-ylideneamino] cyclohexanecarboxylate?
The IUPAC name of [(Z)-3-oxobutan-2-ylideneamino] cyclohexanecarboxylate (CID 58805765) is [(Z)-3-oxobutan-2-ylideneamino] cyclohexanecarboxylate.
What is the SMILES notation for [(Z)-3-oxobutan-2-ylideneamino] cyclohexanecarboxylate?
The canonical SMILES for [(Z)-3-oxobutan-2-ylideneamino] cyclohexanecarboxylate is CC(=O)/C(C)=N\OC(=O)C1CCCCC1.
What is the InChIKey of [(Z)-3-oxobutan-2-ylideneamino] cyclohexanecarboxylate?
The InChIKey is DWCWAWOZGOAMBB-WQLSENKSSA-N. The full InChI is InChI=1S/C11H17NO3/c1-8(9(2)13)12-15-11(14)10-6-4-3-5-7-10/h10H,3-7H2,1-2H3/b12-8-.
What are the key properties of [(Z)-3-oxobutan-2-ylideneamino] cyclohexanecarboxylate?
[(Z)-3-oxobutan-2-ylideneamino] cyclohexanecarboxylate has a molecular weight of 211.26 g/mol, XLogP of 2.07, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-3-oxobutan-2-ylideneamino] cyclohexanecarboxylate is sourced from PubChem (CID 58805765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).