ethyl 4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluoro-3-oxo-2-prop-2-enyldecanoate

C15H11F15O3 — CID 14740118

IUPACethyl 4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluoro-3-oxo-2-prop-2-enyldecanoate
SMILESC=CCC(C(=O)OCC)C(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C15H11F15O3/c1-3-5-6(8(32)33-4-2)7(31)9(16,17)10(18,19)11(20,21)12(22,23)13(24,25)14(26,27)15(28,29)30/h3,6H,1,4-5H2,2H3
InChIKeyBJRXQZIFUVUGSR-UHFFFAOYSA-N
MW524.22 g/mol
LogP5.68
Rot. Bonds11

About ethyl 4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluoro-3-oxo-2-prop-2-enyldecanoate

ethyl 4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluoro-3-oxo-2-prop-2-enyldecanoate (PubChem CID 14740118) has the molecular formula C15H11F15O3 and a molecular weight of 524.22 g/mol. Its IUPAC name is ethyl 4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluoro-3-oxo-2-prop-2-enyldecanoate.

Molecular Properties

Compound Nameethyl 4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluoro-3-oxo-2-prop-2-enyldecanoate
PubChem CID14740118
Molecular FormulaC15H11F15O3
Molecular Weight524.22 g/mol
Exact Mass524.05
IUPAC Nameethyl 4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluoro-3-oxo-2-prop-2-enyldecanoate
SMILESC=CCC(C(=O)OCC)C(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C15H11F15O3/c1-3-5-6(8(32)33-4-2)7(31)9(16,17)10(18,19)11(20,21)12(22,23)13(24,25)14(26,27)15(28,29)30/h3,6H,1,4-5H2,2H3
InChIKeyBJRXQZIFUVUGSR-UHFFFAOYSA-N
XLogP5.68
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.22
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluoro-3-oxo-2-prop-2-enyldecanoate?
The IUPAC name of ethyl 4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluoro-3-oxo-2-prop-2-enyldecanoate (CID 14740118) is ethyl 4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluoro-3-oxo-2-prop-2-enyldecanoate.
What is the SMILES notation for ethyl 4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluoro-3-oxo-2-prop-2-enyldecanoate?
The canonical SMILES for ethyl 4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluoro-3-oxo-2-prop-2-enyldecanoate is C=CCC(C(=O)OCC)C(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of ethyl 4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluoro-3-oxo-2-prop-2-enyldecanoate?
The InChIKey is BJRXQZIFUVUGSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F15O3/c1-3-5-6(8(32)33-4-2)7(31)9(16,17)10(18,19)11(20,21)12(22,23)13(24,25)14(26,27)15(28,29)30/h3,6H,1,4-5H2,2H3.
What are the key properties of ethyl 4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluoro-3-oxo-2-prop-2-enyldecanoate?
ethyl 4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluoro-3-oxo-2-prop-2-enyldecanoate has a molecular weight of 524.22 g/mol, XLogP of 5.68, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluoro-3-oxo-2-prop-2-enyldecanoate is sourced from PubChem (CID 14740118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).