ethyl (Z)-5-(diethylamino)-4,4-difluoro-3-methyl-5-oxopent-2-enoate

C12H19F2NO3 — CID 46914627

IUPACethyl (Z)-5-(diethylamino)-4,4-difluoro-3-methyl-5-oxopent-2-enoate
SMILESCCOC(=O)/C=C(/C)C(F)(F)C(=O)N(CC)CC
InChIInChI=1S/C12H19F2NO3/c1-5-15(6-2)11(17)12(13,14)9(4)8-10(16)18-7-3/h8H,5-7H2,1-4H3/b9-8-
InChIKeyOPVPUHVSOBPLBH-HJWRWDBZSA-N
MW263.28 g/mol
LogP2.00
Rot. Bonds6

About ethyl (Z)-5-(diethylamino)-4,4-difluoro-3-methyl-5-oxopent-2-enoate

ethyl (Z)-5-(diethylamino)-4,4-difluoro-3-methyl-5-oxopent-2-enoate (PubChem CID 46914627) has the molecular formula C12H19F2NO3 and a molecular weight of 263.28 g/mol. Its IUPAC name is ethyl (Z)-5-(diethylamino)-4,4-difluoro-3-methyl-5-oxopent-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-5-(diethylamino)-4,4-difluoro-3-methyl-5-oxopent-2-enoate
PubChem CID46914627
Molecular FormulaC12H19F2NO3
Molecular Weight263.28 g/mol
Exact Mass263.13
IUPAC Nameethyl (Z)-5-(diethylamino)-4,4-difluoro-3-methyl-5-oxopent-2-enoate
SMILESCCOC(=O)/C=C(/C)C(F)(F)C(=O)N(CC)CC
InChIInChI=1S/C12H19F2NO3/c1-5-15(6-2)11(17)12(13,14)9(4)8-10(16)18-7-3/h8H,5-7H2,1-4H3/b9-8-
InChIKeyOPVPUHVSOBPLBH-HJWRWDBZSA-N
XLogP2.00
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.28
LogP ≤ 52.00
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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Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-5-(diethylamino)-4,4-difluoro-3-methyl-5-oxopent-2-enoate?
The IUPAC name of ethyl (Z)-5-(diethylamino)-4,4-difluoro-3-methyl-5-oxopent-2-enoate (CID 46914627) is ethyl (Z)-5-(diethylamino)-4,4-difluoro-3-methyl-5-oxopent-2-enoate.
What is the SMILES notation for ethyl (Z)-5-(diethylamino)-4,4-difluoro-3-methyl-5-oxopent-2-enoate?
The canonical SMILES for ethyl (Z)-5-(diethylamino)-4,4-difluoro-3-methyl-5-oxopent-2-enoate is CCOC(=O)/C=C(/C)C(F)(F)C(=O)N(CC)CC.
What is the InChIKey of ethyl (Z)-5-(diethylamino)-4,4-difluoro-3-methyl-5-oxopent-2-enoate?
The InChIKey is OPVPUHVSOBPLBH-HJWRWDBZSA-N. The full InChI is InChI=1S/C12H19F2NO3/c1-5-15(6-2)11(17)12(13,14)9(4)8-10(16)18-7-3/h8H,5-7H2,1-4H3/b9-8-.
What are the key properties of ethyl (Z)-5-(diethylamino)-4,4-difluoro-3-methyl-5-oxopent-2-enoate?
ethyl (Z)-5-(diethylamino)-4,4-difluoro-3-methyl-5-oxopent-2-enoate has a molecular weight of 263.28 g/mol, XLogP of 2.00, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-5-(diethylamino)-4,4-difluoro-3-methyl-5-oxopent-2-enoate is sourced from PubChem (CID 46914627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).