ethyl 2-oxo-3-(propoxymethyl)pent-3-enoate

C11H18O4 — CID 71420144

IUPACethyl 2-oxo-3-(propoxymethyl)pent-3-enoate
SMILESCC=C(COCCC)C(=O)C(=O)OCC
InChIInChI=1S/C11H18O4/c1-4-7-14-8-9(5-2)10(12)11(13)15-6-3/h5H,4,6-8H2,1-3H3
InChIKeyPONRGBSYLORBMO-UHFFFAOYSA-N
MW214.26 g/mol
LogP1.49
Rot. Bonds7

About ethyl 2-oxo-3-(propoxymethyl)pent-3-enoate

ethyl 2-oxo-3-(propoxymethyl)pent-3-enoate (PubChem CID 71420144) has the molecular formula C11H18O4 and a molecular weight of 214.26 g/mol. Its IUPAC name is ethyl 2-oxo-3-(propoxymethyl)pent-3-enoate.

Molecular Properties

Compound Nameethyl 2-oxo-3-(propoxymethyl)pent-3-enoate
PubChem CID71420144
Molecular FormulaC11H18O4
Molecular Weight214.26 g/mol
Exact Mass214.12
IUPAC Nameethyl 2-oxo-3-(propoxymethyl)pent-3-enoate
SMILESCC=C(COCCC)C(=O)C(=O)OCC
InChIInChI=1S/C11H18O4/c1-4-7-14-8-9(5-2)10(12)11(13)15-6-3/h5H,4,6-8H2,1-3H3
InChIKeyPONRGBSYLORBMO-UHFFFAOYSA-N
XLogP1.49
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.26
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 2-oxo-3-(propoxymethyl)pent-3-enoate?
The IUPAC name of ethyl 2-oxo-3-(propoxymethyl)pent-3-enoate (CID 71420144) is ethyl 2-oxo-3-(propoxymethyl)pent-3-enoate.
What is the SMILES notation for ethyl 2-oxo-3-(propoxymethyl)pent-3-enoate?
The canonical SMILES for ethyl 2-oxo-3-(propoxymethyl)pent-3-enoate is CC=C(COCCC)C(=O)C(=O)OCC.
What is the InChIKey of ethyl 2-oxo-3-(propoxymethyl)pent-3-enoate?
The InChIKey is PONRGBSYLORBMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O4/c1-4-7-14-8-9(5-2)10(12)11(13)15-6-3/h5H,4,6-8H2,1-3H3.
What are the key properties of ethyl 2-oxo-3-(propoxymethyl)pent-3-enoate?
ethyl 2-oxo-3-(propoxymethyl)pent-3-enoate has a molecular weight of 214.26 g/mol, XLogP of 1.49, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-oxo-3-(propoxymethyl)pent-3-enoate is sourced from PubChem (CID 71420144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).