ethyl 2-ethyl-5-oxohex-2-enoate

C10H16O3 — CID 71391359

IUPACethyl 2-ethyl-5-oxohex-2-enoate
SMILESCCOC(=O)C(=CCC(C)=O)CC
InChIInChI=1S/C10H16O3/c1-4-9(7-6-8(3)11)10(12)13-5-2/h7H,4-6H2,1-3H3
InChIKeyFJBMSAMPYWVRAE-UHFFFAOYSA-N
MW184.23 g/mol
LogP1.87
Rot. Bonds5

About ethyl 2-ethyl-5-oxohex-2-enoate

ethyl 2-ethyl-5-oxohex-2-enoate (PubChem CID 71391359) has the molecular formula C10H16O3 and a molecular weight of 184.23 g/mol. Its IUPAC name is ethyl 2-ethyl-5-oxohex-2-enoate.

Molecular Properties

Compound Nameethyl 2-ethyl-5-oxohex-2-enoate
PubChem CID71391359
Molecular FormulaC10H16O3
Molecular Weight184.23 g/mol
Exact Mass184.11
IUPAC Nameethyl 2-ethyl-5-oxohex-2-enoate
SMILESCCOC(=O)C(=CCC(C)=O)CC
InChIInChI=1S/C10H16O3/c1-4-9(7-6-8(3)11)10(12)13-5-2/h7H,4-6H2,1-3H3
InChIKeyFJBMSAMPYWVRAE-UHFFFAOYSA-N
XLogP1.87
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.23
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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ethyl (E)-2-ethyl-4,4,4-trifluorobut-2-enoate
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ethyl (E)-2-methylpent-2-enoate
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diethyl 2-methylpent-2-enedioate
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ethyl 2-oxo(213C)propanoate
CID 71309469
ethyl (2Z,4E)-5-(dimethylamino)-2-ethylpenta-2,4-dienoate
CID 58644957
CID 159370772
CID 159370772
ethyl (E)-2-(bromomethyl)but-2-enoate
CID 10910713
bis(butan-2-one);ethyl acetate
CID 162133586

Frequently Asked Questions

What is the IUPAC name of ethyl 2-ethyl-5-oxohex-2-enoate?
The IUPAC name of ethyl 2-ethyl-5-oxohex-2-enoate (CID 71391359) is ethyl 2-ethyl-5-oxohex-2-enoate.
What is the SMILES notation for ethyl 2-ethyl-5-oxohex-2-enoate?
The canonical SMILES for ethyl 2-ethyl-5-oxohex-2-enoate is CCOC(=O)C(=CCC(C)=O)CC.
What is the InChIKey of ethyl 2-ethyl-5-oxohex-2-enoate?
The InChIKey is FJBMSAMPYWVRAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O3/c1-4-9(7-6-8(3)11)10(12)13-5-2/h7H,4-6H2,1-3H3.
What are the key properties of ethyl 2-ethyl-5-oxohex-2-enoate?
ethyl 2-ethyl-5-oxohex-2-enoate has a molecular weight of 184.23 g/mol, XLogP of 1.87, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-ethyl-5-oxohex-2-enoate is sourced from PubChem (CID 71391359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).