ethyl 4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-hexylnonanoate

C17H21F13O2 — CID 53235971

IUPACethyl 4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-hexylnonanoate
SMILESCCCCCCC(CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)OCC
InChIInChI=1S/C17H21F13O2/c1-3-5-6-7-8-10(11(31)32-4-2)9-12(18,19)13(20,21)14(22,23)15(24,25)16(26,27)17(28,29)30/h10H,3-9H2,1-2H3
InChIKeyPHHKVMOPMRGJNG-UHFFFAOYSA-N
MW504.33 g/mol
LogP7.26
Rot. Bonds13

About ethyl 4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-hexylnonanoate

ethyl 4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-hexylnonanoate (PubChem CID 53235971) has the molecular formula C17H21F13O2 and a molecular weight of 504.33 g/mol. Its IUPAC name is ethyl 4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-hexylnonanoate.

Molecular Properties

Compound Nameethyl 4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-hexylnonanoate
PubChem CID53235971
Molecular FormulaC17H21F13O2
Molecular Weight504.33 g/mol
Exact Mass504.13
IUPAC Nameethyl 4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-hexylnonanoate
SMILESCCCCCCC(CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)OCC
InChIInChI=1S/C17H21F13O2/c1-3-5-6-7-8-10(11(31)32-4-2)9-12(18,19)13(20,21)14(22,23)15(24,25)16(26,27)17(28,29)30/h10H,3-9H2,1-2H3
InChIKeyPHHKVMOPMRGJNG-UHFFFAOYSA-N
XLogP7.26
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.33
LogP ≤ 57.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-hexylnonanoate?
The IUPAC name of ethyl 4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-hexylnonanoate (CID 53235971) is ethyl 4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-hexylnonanoate.
What is the SMILES notation for ethyl 4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-hexylnonanoate?
The canonical SMILES for ethyl 4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-hexylnonanoate is CCCCCCC(CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)OCC.
What is the InChIKey of ethyl 4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-hexylnonanoate?
The InChIKey is PHHKVMOPMRGJNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F13O2/c1-3-5-6-7-8-10(11(31)32-4-2)9-12(18,19)13(20,21)14(22,23)15(24,25)16(26,27)17(28,29)30/h10H,3-9H2,1-2H3.
What are the key properties of ethyl 4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-hexylnonanoate?
ethyl 4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-hexylnonanoate has a molecular weight of 504.33 g/mol, XLogP of 7.26, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-hexylnonanoate is sourced from PubChem (CID 53235971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).