ethyl (E)-2-fluoro-4-oxodec-2-enoate

C12H19FO3 — CID 141427882

IUPACethyl (E)-2-fluoro-4-oxodec-2-enoate
SMILESCCCCCCC(=O)/C=C(/F)C(=O)OCC
InChIInChI=1S/C12H19FO3/c1-3-5-6-7-8-10(14)9-11(13)12(15)16-4-2/h9H,3-8H2,1-2H3/b11-9+
InChIKeyKLTYVUWZSIPEFI-PKNBQFBNSA-N
MW230.28 g/mol
LogP2.94
Rot. Bonds8

About ethyl (E)-2-fluoro-4-oxodec-2-enoate

ethyl (E)-2-fluoro-4-oxodec-2-enoate (PubChem CID 141427882) has the molecular formula C12H19FO3 and a molecular weight of 230.28 g/mol. Its IUPAC name is ethyl (E)-2-fluoro-4-oxodec-2-enoate.

Molecular Properties

Compound Nameethyl (E)-2-fluoro-4-oxodec-2-enoate
PubChem CID141427882
Molecular FormulaC12H19FO3
Molecular Weight230.28 g/mol
Exact Mass230.13
IUPAC Nameethyl (E)-2-fluoro-4-oxodec-2-enoate
SMILESCCCCCCC(=O)/C=C(/F)C(=O)OCC
InChIInChI=1S/C12H19FO3/c1-3-5-6-7-8-10(14)9-11(13)12(15)16-4-2/h9H,3-8H2,1-2H3/b11-9+
InChIKeyKLTYVUWZSIPEFI-PKNBQFBNSA-N
XLogP2.94
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.28
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-fluoro-4-oxodec-2-enoate?
The IUPAC name of ethyl (E)-2-fluoro-4-oxodec-2-enoate (CID 141427882) is ethyl (E)-2-fluoro-4-oxodec-2-enoate.
What is the SMILES notation for ethyl (E)-2-fluoro-4-oxodec-2-enoate?
The canonical SMILES for ethyl (E)-2-fluoro-4-oxodec-2-enoate is CCCCCCC(=O)/C=C(/F)C(=O)OCC.
What is the InChIKey of ethyl (E)-2-fluoro-4-oxodec-2-enoate?
The InChIKey is KLTYVUWZSIPEFI-PKNBQFBNSA-N. The full InChI is InChI=1S/C12H19FO3/c1-3-5-6-7-8-10(14)9-11(13)12(15)16-4-2/h9H,3-8H2,1-2H3/b11-9+.
What are the key properties of ethyl (E)-2-fluoro-4-oxodec-2-enoate?
ethyl (E)-2-fluoro-4-oxodec-2-enoate has a molecular weight of 230.28 g/mol, XLogP of 2.94, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-fluoro-4-oxodec-2-enoate is sourced from PubChem (CID 141427882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).