ethyl (E)-2,2-diethoxy-7-fluoro-6-oxohept-4-enoate

C13H21FO5 — CID 24975734

IUPACethyl (E)-2,2-diethoxy-7-fluoro-6-oxohept-4-enoate
SMILESCCOC(=O)C(C/C=C/C(=O)CF)(OCC)OCC
InChIInChI=1S/C13H21FO5/c1-4-17-12(16)13(18-5-2,19-6-3)9-7-8-11(15)10-14/h7-8H,4-6,9-10H2,1-3H3/b8-7+
InChIKeyBYDPLNKETPFASO-BQYQJAHWSA-N
MW276.30 g/mol
LogP1.80
Rot. Bonds10

About ethyl (E)-2,2-diethoxy-7-fluoro-6-oxohept-4-enoate

ethyl (E)-2,2-diethoxy-7-fluoro-6-oxohept-4-enoate (PubChem CID 24975734) has the molecular formula C13H21FO5 and a molecular weight of 276.30 g/mol. Its IUPAC name is ethyl (E)-2,2-diethoxy-7-fluoro-6-oxohept-4-enoate.

Molecular Properties

Compound Nameethyl (E)-2,2-diethoxy-7-fluoro-6-oxohept-4-enoate
PubChem CID24975734
Molecular FormulaC13H21FO5
Molecular Weight276.30 g/mol
Exact Mass276.14
IUPAC Nameethyl (E)-2,2-diethoxy-7-fluoro-6-oxohept-4-enoate
SMILESCCOC(=O)C(C/C=C/C(=O)CF)(OCC)OCC
InChIInChI=1S/C13H21FO5/c1-4-17-12(16)13(18-5-2,19-6-3)9-7-8-11(15)10-14/h7-8H,4-6,9-10H2,1-3H3/b8-7+
InChIKeyBYDPLNKETPFASO-BQYQJAHWSA-N
XLogP1.80
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.30
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', '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 (E)-2,2-diethoxy-7-fluoro-6-oxohept-4-enoate?
The IUPAC name of ethyl (E)-2,2-diethoxy-7-fluoro-6-oxohept-4-enoate (CID 24975734) is ethyl (E)-2,2-diethoxy-7-fluoro-6-oxohept-4-enoate.
What is the SMILES notation for ethyl (E)-2,2-diethoxy-7-fluoro-6-oxohept-4-enoate?
The canonical SMILES for ethyl (E)-2,2-diethoxy-7-fluoro-6-oxohept-4-enoate is CCOC(=O)C(C/C=C/C(=O)CF)(OCC)OCC.
What is the InChIKey of ethyl (E)-2,2-diethoxy-7-fluoro-6-oxohept-4-enoate?
The InChIKey is BYDPLNKETPFASO-BQYQJAHWSA-N. The full InChI is InChI=1S/C13H21FO5/c1-4-17-12(16)13(18-5-2,19-6-3)9-7-8-11(15)10-14/h7-8H,4-6,9-10H2,1-3H3/b8-7+.
What are the key properties of ethyl (E)-2,2-diethoxy-7-fluoro-6-oxohept-4-enoate?
ethyl (E)-2,2-diethoxy-7-fluoro-6-oxohept-4-enoate has a molecular weight of 276.30 g/mol, XLogP of 1.80, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2,2-diethoxy-7-fluoro-6-oxohept-4-enoate is sourced from PubChem (CID 24975734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).