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

C10H14F2O4 — CID 141244969

IUPACethyl 4-(difluoromethyl)-5-ethoxy-3-oxopent-4-enoate
SMILESCCOC=C(C(=O)CC(=O)OCC)C(F)F
InChIInChI=1S/C10H14F2O4/c1-3-15-6-7(10(11)12)8(13)5-9(14)16-4-2/h6,10H,3-5H2,1-2H3
InChIKeyQFRLRNIELUQINM-UHFFFAOYSA-N
MW236.21 g/mol
LogP1.69
Rot. Bonds7

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

ethyl 4-(difluoromethyl)-5-ethoxy-3-oxopent-4-enoate (PubChem CID 141244969) has the molecular formula C10H14F2O4 and a molecular weight of 236.21 g/mol. Its IUPAC name is ethyl 4-(difluoromethyl)-5-ethoxy-3-oxopent-4-enoate.

Molecular Properties

Compound Nameethyl 4-(difluoromethyl)-5-ethoxy-3-oxopent-4-enoate
PubChem CID141244969
Molecular FormulaC10H14F2O4
Molecular Weight236.21 g/mol
Exact Mass236.09
IUPAC Nameethyl 4-(difluoromethyl)-5-ethoxy-3-oxopent-4-enoate
SMILESCCOC=C(C(=O)CC(=O)OCC)C(F)F
InChIInChI=1S/C10H14F2O4/c1-3-15-6-7(10(11)12)8(13)5-9(14)16-4-2/h6,10H,3-5H2,1-2H3
InChIKeyQFRLRNIELUQINM-UHFFFAOYSA-N
XLogP1.69
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.21
LogP ≤ 51.69
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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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(difluoromethyl)-5-ethoxy-3-oxopent-4-enoate?
The IUPAC name of ethyl 4-(difluoromethyl)-5-ethoxy-3-oxopent-4-enoate (CID 141244969) is ethyl 4-(difluoromethyl)-5-ethoxy-3-oxopent-4-enoate.
What is the SMILES notation for ethyl 4-(difluoromethyl)-5-ethoxy-3-oxopent-4-enoate?
The canonical SMILES for ethyl 4-(difluoromethyl)-5-ethoxy-3-oxopent-4-enoate is CCOC=C(C(=O)CC(=O)OCC)C(F)F.
What is the InChIKey of ethyl 4-(difluoromethyl)-5-ethoxy-3-oxopent-4-enoate?
The InChIKey is QFRLRNIELUQINM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14F2O4/c1-3-15-6-7(10(11)12)8(13)5-9(14)16-4-2/h6,10H,3-5H2,1-2H3.
What are the key properties of ethyl 4-(difluoromethyl)-5-ethoxy-3-oxopent-4-enoate?
ethyl 4-(difluoromethyl)-5-ethoxy-3-oxopent-4-enoate has a molecular weight of 236.21 g/mol, XLogP of 1.69, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(difluoromethyl)-5-ethoxy-3-oxopent-4-enoate is sourced from PubChem (CID 141244969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).