ethyl 6,6,7,7-tetrafluoro-2-methylhepta-2,4-dienoate

C10H12F4O2 — CID 72747556

IUPACethyl 6,6,7,7-tetrafluoro-2-methylhepta-2,4-dienoate
SMILESCCOC(=O)C(C)=CC=CC(F)(F)C(F)F
InChIInChI=1S/C10H12F4O2/c1-3-16-8(15)7(2)5-4-6-10(13,14)9(11)12/h4-6,9H,3H2,1-2H3
InChIKeyVCDLPUJYJLNDPI-UHFFFAOYSA-N
MW240.20 g/mol
LogP2.95
Rot. Bonds5

About ethyl 6,6,7,7-tetrafluoro-2-methylhepta-2,4-dienoate

ethyl 6,6,7,7-tetrafluoro-2-methylhepta-2,4-dienoate (PubChem CID 72747556) has the molecular formula C10H12F4O2 and a molecular weight of 240.20 g/mol. Its IUPAC name is ethyl 6,6,7,7-tetrafluoro-2-methylhepta-2,4-dienoate.

Molecular Properties

Compound Nameethyl 6,6,7,7-tetrafluoro-2-methylhepta-2,4-dienoate
PubChem CID72747556
Molecular FormulaC10H12F4O2
Molecular Weight240.20 g/mol
Exact Mass240.08
IUPAC Nameethyl 6,6,7,7-tetrafluoro-2-methylhepta-2,4-dienoate
SMILESCCOC(=O)C(C)=CC=CC(F)(F)C(F)F
InChIInChI=1S/C10H12F4O2/c1-3-16-8(15)7(2)5-4-6-10(13,14)9(11)12/h4-6,9H,3H2,1-2H3
InChIKeyVCDLPUJYJLNDPI-UHFFFAOYSA-N
XLogP2.95
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.20
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 6,6,7,7-tetrafluoro-2-methylhepta-2,4-dienoate?
The IUPAC name of ethyl 6,6,7,7-tetrafluoro-2-methylhepta-2,4-dienoate (CID 72747556) is ethyl 6,6,7,7-tetrafluoro-2-methylhepta-2,4-dienoate.
What is the SMILES notation for ethyl 6,6,7,7-tetrafluoro-2-methylhepta-2,4-dienoate?
The canonical SMILES for ethyl 6,6,7,7-tetrafluoro-2-methylhepta-2,4-dienoate is CCOC(=O)C(C)=CC=CC(F)(F)C(F)F.
What is the InChIKey of ethyl 6,6,7,7-tetrafluoro-2-methylhepta-2,4-dienoate?
The InChIKey is VCDLPUJYJLNDPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F4O2/c1-3-16-8(15)7(2)5-4-6-10(13,14)9(11)12/h4-6,9H,3H2,1-2H3.
What are the key properties of ethyl 6,6,7,7-tetrafluoro-2-methylhepta-2,4-dienoate?
ethyl 6,6,7,7-tetrafluoro-2-methylhepta-2,4-dienoate has a molecular weight of 240.20 g/mol, XLogP of 2.95, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6,6,7,7-tetrafluoro-2-methylhepta-2,4-dienoate is sourced from PubChem (CID 72747556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).