ethyl 2-(cyclopropanecarbonyl)-3-ethoxyprop-2-enoate

C11H16O4 — CID 57004106

IUPACethyl 2-(cyclopropanecarbonyl)-3-ethoxyprop-2-enoate
SMILESCCOC=C(C(=O)OCC)C(=O)C1CC1
InChIInChI=1S/C11H16O4/c1-3-14-7-9(11(13)15-4-2)10(12)8-5-6-8/h7-8H,3-6H2,1-2H3
InChIKeyUEMCRTCVWRTIQS-UHFFFAOYSA-N
MW212.24 g/mol
LogP1.45
Rot. Bonds6

About ethyl 2-(cyclopropanecarbonyl)-3-ethoxyprop-2-enoate

ethyl 2-(cyclopropanecarbonyl)-3-ethoxyprop-2-enoate (PubChem CID 57004106) has the molecular formula C11H16O4 and a molecular weight of 212.24 g/mol. Its IUPAC name is ethyl 2-(cyclopropanecarbonyl)-3-ethoxyprop-2-enoate.

Molecular Properties

Compound Nameethyl 2-(cyclopropanecarbonyl)-3-ethoxyprop-2-enoate
PubChem CID57004106
Molecular FormulaC11H16O4
Molecular Weight212.24 g/mol
Exact Mass212.10
IUPAC Nameethyl 2-(cyclopropanecarbonyl)-3-ethoxyprop-2-enoate
SMILESCCOC=C(C(=O)OCC)C(=O)C1CC1
InChIInChI=1S/C11H16O4/c1-3-14-7-9(11(13)15-4-2)10(12)8-5-6-8/h7-8H,3-6H2,1-2H3
InChIKeyUEMCRTCVWRTIQS-UHFFFAOYSA-N
XLogP1.45
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.24
LogP ≤ 51.45
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'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(cyclopropanecarbonyl)-3-ethoxyprop-2-enoate?
The IUPAC name of ethyl 2-(cyclopropanecarbonyl)-3-ethoxyprop-2-enoate (CID 57004106) is ethyl 2-(cyclopropanecarbonyl)-3-ethoxyprop-2-enoate.
What is the SMILES notation for ethyl 2-(cyclopropanecarbonyl)-3-ethoxyprop-2-enoate?
The canonical SMILES for ethyl 2-(cyclopropanecarbonyl)-3-ethoxyprop-2-enoate is CCOC=C(C(=O)OCC)C(=O)C1CC1.
What is the InChIKey of ethyl 2-(cyclopropanecarbonyl)-3-ethoxyprop-2-enoate?
The InChIKey is UEMCRTCVWRTIQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O4/c1-3-14-7-9(11(13)15-4-2)10(12)8-5-6-8/h7-8H,3-6H2,1-2H3.
What are the key properties of ethyl 2-(cyclopropanecarbonyl)-3-ethoxyprop-2-enoate?
ethyl 2-(cyclopropanecarbonyl)-3-ethoxyprop-2-enoate has a molecular weight of 212.24 g/mol, XLogP of 1.45, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(cyclopropanecarbonyl)-3-ethoxyprop-2-enoate is sourced from PubChem (CID 57004106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).