ethyl (E)-4-cyclohexyl-2-oxobut-3-enoate

C12H18O3 — CID 86644266

IUPACethyl (E)-4-cyclohexyl-2-oxobut-3-enoate
SMILESCCOC(=O)C(=O)/C=C/C1CCCCC1
InChIInChI=1S/C12H18O3/c1-2-15-12(14)11(13)9-8-10-6-4-3-5-7-10/h8-10H,2-7H2,1H3/b9-8+
InChIKeyXZBZHTRGTBMMLT-CMDGGOBGSA-N
MW210.27 g/mol
LogP2.26
Rot. Bonds4

About ethyl (E)-4-cyclohexyl-2-oxobut-3-enoate

ethyl (E)-4-cyclohexyl-2-oxobut-3-enoate (PubChem CID 86644266) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is ethyl (E)-4-cyclohexyl-2-oxobut-3-enoate.

Molecular Properties

Compound Nameethyl (E)-4-cyclohexyl-2-oxobut-3-enoate
PubChem CID86644266
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Nameethyl (E)-4-cyclohexyl-2-oxobut-3-enoate
SMILESCCOC(=O)C(=O)/C=C/C1CCCCC1
InChIInChI=1S/C12H18O3/c1-2-15-12(14)11(13)9-8-10-6-4-3-5-7-10/h8-10H,2-7H2,1H3/b9-8+
InChIKeyXZBZHTRGTBMMLT-CMDGGOBGSA-N
XLogP2.26
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-4-cyclohexyl-2-oxobut-3-enoate?
The IUPAC name of ethyl (E)-4-cyclohexyl-2-oxobut-3-enoate (CID 86644266) is ethyl (E)-4-cyclohexyl-2-oxobut-3-enoate.
What is the SMILES notation for ethyl (E)-4-cyclohexyl-2-oxobut-3-enoate?
The canonical SMILES for ethyl (E)-4-cyclohexyl-2-oxobut-3-enoate is CCOC(=O)C(=O)/C=C/C1CCCCC1.
What is the InChIKey of ethyl (E)-4-cyclohexyl-2-oxobut-3-enoate?
The InChIKey is XZBZHTRGTBMMLT-CMDGGOBGSA-N. The full InChI is InChI=1S/C12H18O3/c1-2-15-12(14)11(13)9-8-10-6-4-3-5-7-10/h8-10H,2-7H2,1H3/b9-8+.
What are the key properties of ethyl (E)-4-cyclohexyl-2-oxobut-3-enoate?
ethyl (E)-4-cyclohexyl-2-oxobut-3-enoate has a molecular weight of 210.27 g/mol, XLogP of 2.26, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-cyclohexyl-2-oxobut-3-enoate is sourced from PubChem (CID 86644266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).