ethyl (E)-5-ethoxy-3-oxopent-4-enoate

C9H14O4 — CID 10910246

IUPACethyl (E)-5-ethoxy-3-oxopent-4-enoate
SMILESCCO/C=C/C(=O)CC(=O)OCC
InChIInChI=1S/C9H14O4/c1-3-12-6-5-8(10)7-9(11)13-4-2/h5-6H,3-4,7H2,1-2H3/b6-5+
InChIKeyXDHWYQRLMSOZOP-AATRIKPKSA-N
MW186.21 g/mol
LogP1.06
Rot. Bonds6

About ethyl (E)-5-ethoxy-3-oxopent-4-enoate

ethyl (E)-5-ethoxy-3-oxopent-4-enoate (PubChem CID 10910246) has the molecular formula C9H14O4 and a molecular weight of 186.21 g/mol. Its IUPAC name is ethyl (E)-5-ethoxy-3-oxopent-4-enoate.

Molecular Properties

Compound Nameethyl (E)-5-ethoxy-3-oxopent-4-enoate
PubChem CID10910246
Molecular FormulaC9H14O4
Molecular Weight186.21 g/mol
Exact Mass186.09
IUPAC Nameethyl (E)-5-ethoxy-3-oxopent-4-enoate
SMILESCCO/C=C/C(=O)CC(=O)OCC
InChIInChI=1S/C9H14O4/c1-3-12-6-5-8(10)7-9(11)13-4-2/h5-6H,3-4,7H2,1-2H3/b6-5+
InChIKeyXDHWYQRLMSOZOP-AATRIKPKSA-N
XLogP1.06
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 51.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

Ethyl 3-oxopent-4-enoate
CID 12536080
Methyl 3-oxo-4-pentenoate
CID 11126272
2H-Pyran-2,4(3H)-dione
CID 10176117
Pent-4-en-1-yl 3-oxobutanoate
CID 12355049
Ethyl ethoxymethyleneacetoacetate
CID 54463595
Ethyl 5-ethoxy-2,2,4-trifluoro-3-oxopent-4-enoate
CID 53653035
Ethyl 2-fluoro-3-oxopent-4-enoate
CID 146990358
tert-butyl (E)-5-methoxy-2,3-dioxopent-4-enoate
CID 10846278
prop-2-enyl (E)-5-methoxy-3-oxopent-4-enoate
CID 11171379
tert-butyl (E)-5-methoxy-2,3-dioxopent-4-enoate;hydrate
CID 134927873
Hexa-4,5-dienyl 3-oxobutanoate
CID 135084449
4-Pentenoic acid, 2,2-dimethyl-3-oxo-, ethyl ester
CID 11229035

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-5-ethoxy-3-oxopent-4-enoate?
The IUPAC name of ethyl (E)-5-ethoxy-3-oxopent-4-enoate (CID 10910246) is ethyl (E)-5-ethoxy-3-oxopent-4-enoate.
What is the SMILES notation for ethyl (E)-5-ethoxy-3-oxopent-4-enoate?
The canonical SMILES for ethyl (E)-5-ethoxy-3-oxopent-4-enoate is CCO/C=C/C(=O)CC(=O)OCC.
What is the InChIKey of ethyl (E)-5-ethoxy-3-oxopent-4-enoate?
The InChIKey is XDHWYQRLMSOZOP-AATRIKPKSA-N. The full InChI is InChI=1S/C9H14O4/c1-3-12-6-5-8(10)7-9(11)13-4-2/h5-6H,3-4,7H2,1-2H3/b6-5+.
What are the key properties of ethyl (E)-5-ethoxy-3-oxopent-4-enoate?
ethyl (E)-5-ethoxy-3-oxopent-4-enoate has a molecular weight of 186.21 g/mol, XLogP of 1.06, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-5-ethoxy-3-oxopent-4-enoate is sourced from PubChem (CID 10910246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).