ethyl (E)-4,4-difluoro-9-oxodec-7-enoate

C12H18F2O3 — CID 146483700

IUPACethyl (E)-4,4-difluoro-9-oxodec-7-enoate
SMILESCCOC(=O)CCC(F)(F)CC/C=C/C(C)=O
InChIInChI=1S/C12H18F2O3/c1-3-17-11(16)7-9-12(13,14)8-5-4-6-10(2)15/h4,6H,3,5,7-9H2,1-2H3/b6-4+
InChIKeyBHZLSCKAZKEVAU-GQCTYLIASA-N
MW248.27 g/mol
LogP2.89
Rot. Bonds8

About ethyl (E)-4,4-difluoro-9-oxodec-7-enoate

ethyl (E)-4,4-difluoro-9-oxodec-7-enoate (PubChem CID 146483700) has the molecular formula C12H18F2O3 and a molecular weight of 248.27 g/mol. Its IUPAC name is ethyl (E)-4,4-difluoro-9-oxodec-7-enoate.

Molecular Properties

Compound Nameethyl (E)-4,4-difluoro-9-oxodec-7-enoate
PubChem CID146483700
Molecular FormulaC12H18F2O3
Molecular Weight248.27 g/mol
Exact Mass248.12
IUPAC Nameethyl (E)-4,4-difluoro-9-oxodec-7-enoate
SMILESCCOC(=O)CCC(F)(F)CC/C=C/C(C)=O
InChIInChI=1S/C12H18F2O3/c1-3-17-11(16)7-9-12(13,14)8-5-4-6-10(2)15/h4,6H,3,5,7-9H2,1-2H3/b6-4+
InChIKeyBHZLSCKAZKEVAU-GQCTYLIASA-N
XLogP2.89
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.27
LogP ≤ 52.89
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 (E)-4,4-difluoro-9-oxodec-7-enoate?
The IUPAC name of ethyl (E)-4,4-difluoro-9-oxodec-7-enoate (CID 146483700) is ethyl (E)-4,4-difluoro-9-oxodec-7-enoate.
What is the SMILES notation for ethyl (E)-4,4-difluoro-9-oxodec-7-enoate?
The canonical SMILES for ethyl (E)-4,4-difluoro-9-oxodec-7-enoate is CCOC(=O)CCC(F)(F)CC/C=C/C(C)=O.
What is the InChIKey of ethyl (E)-4,4-difluoro-9-oxodec-7-enoate?
The InChIKey is BHZLSCKAZKEVAU-GQCTYLIASA-N. The full InChI is InChI=1S/C12H18F2O3/c1-3-17-11(16)7-9-12(13,14)8-5-4-6-10(2)15/h4,6H,3,5,7-9H2,1-2H3/b6-4+.
What are the key properties of ethyl (E)-4,4-difluoro-9-oxodec-7-enoate?
ethyl (E)-4,4-difluoro-9-oxodec-7-enoate has a molecular weight of 248.27 g/mol, XLogP of 2.89, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4,4-difluoro-9-oxodec-7-enoate is sourced from PubChem (CID 146483700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).