ethyl 3-(cyclohexanecarbonyl)-4-oxopent-2-enoate

C14H20O4 — CID 69244672

IUPACethyl 3-(cyclohexanecarbonyl)-4-oxopent-2-enoate
SMILESCCOC(=O)C=C(C(C)=O)C(=O)C1CCCCC1
InChIInChI=1S/C14H20O4/c1-3-18-13(16)9-12(10(2)15)14(17)11-7-5-4-6-8-11/h9,11H,3-8H2,1-2H3
InChIKeyPIMSKFUWNYECEL-UHFFFAOYSA-N
MW252.31 g/mol
LogP2.21
Rot. Bonds5

About ethyl 3-(cyclohexanecarbonyl)-4-oxopent-2-enoate

ethyl 3-(cyclohexanecarbonyl)-4-oxopent-2-enoate (PubChem CID 69244672) has the molecular formula C14H20O4 and a molecular weight of 252.31 g/mol. Its IUPAC name is ethyl 3-(cyclohexanecarbonyl)-4-oxopent-2-enoate.

Molecular Properties

Compound Nameethyl 3-(cyclohexanecarbonyl)-4-oxopent-2-enoate
PubChem CID69244672
Molecular FormulaC14H20O4
Molecular Weight252.31 g/mol
Exact Mass252.14
IUPAC Nameethyl 3-(cyclohexanecarbonyl)-4-oxopent-2-enoate
SMILESCCOC(=O)C=C(C(C)=O)C(=O)C1CCCCC1
InChIInChI=1S/C14H20O4/c1-3-18-13(16)9-12(10(2)15)14(17)11-7-5-4-6-8-11/h9,11H,3-8H2,1-2H3
InChIKeyPIMSKFUWNYECEL-UHFFFAOYSA-N
XLogP2.21
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 52.21
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 ethyl 3-(cyclohexanecarbonyl)-4-oxopent-2-enoate?
The IUPAC name of ethyl 3-(cyclohexanecarbonyl)-4-oxopent-2-enoate (CID 69244672) is ethyl 3-(cyclohexanecarbonyl)-4-oxopent-2-enoate.
What is the SMILES notation for ethyl 3-(cyclohexanecarbonyl)-4-oxopent-2-enoate?
The canonical SMILES for ethyl 3-(cyclohexanecarbonyl)-4-oxopent-2-enoate is CCOC(=O)C=C(C(C)=O)C(=O)C1CCCCC1.
What is the InChIKey of ethyl 3-(cyclohexanecarbonyl)-4-oxopent-2-enoate?
The InChIKey is PIMSKFUWNYECEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O4/c1-3-18-13(16)9-12(10(2)15)14(17)11-7-5-4-6-8-11/h9,11H,3-8H2,1-2H3.
What are the key properties of ethyl 3-(cyclohexanecarbonyl)-4-oxopent-2-enoate?
ethyl 3-(cyclohexanecarbonyl)-4-oxopent-2-enoate has a molecular weight of 252.31 g/mol, XLogP of 2.21, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(cyclohexanecarbonyl)-4-oxopent-2-enoate is sourced from PubChem (CID 69244672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).