ethyl 7,7,8,8,9,9,10,10,10-nonafluoro-2-hept-6-enyldecanoate

C19H27F9O2 — CID 18546298

IUPACethyl 7,7,8,8,9,9,10,10,10-nonafluoro-2-hept-6-enyldecanoate
SMILESC=CCCCCCC(CCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)OCC
InChIInChI=1S/C19H27F9O2/c1-3-5-6-7-8-11-14(15(29)30-4-2)12-9-10-13-16(20,21)17(22,23)18(24,25)19(26,27)28/h3,14H,1,4-13H2,2H3
InChIKeyVYGFFRHFQLNJCA-UHFFFAOYSA-N
MW458.41 g/mol
LogP7.33
Rot. Bonds15

About ethyl 7,7,8,8,9,9,10,10,10-nonafluoro-2-hept-6-enyldecanoate

ethyl 7,7,8,8,9,9,10,10,10-nonafluoro-2-hept-6-enyldecanoate (PubChem CID 18546298) has the molecular formula C19H27F9O2 and a molecular weight of 458.41 g/mol. Its IUPAC name is ethyl 7,7,8,8,9,9,10,10,10-nonafluoro-2-hept-6-enyldecanoate.

Molecular Properties

Compound Nameethyl 7,7,8,8,9,9,10,10,10-nonafluoro-2-hept-6-enyldecanoate
PubChem CID18546298
Molecular FormulaC19H27F9O2
Molecular Weight458.41 g/mol
Exact Mass458.19
IUPAC Nameethyl 7,7,8,8,9,9,10,10,10-nonafluoro-2-hept-6-enyldecanoate
SMILESC=CCCCCCC(CCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)OCC
InChIInChI=1S/C19H27F9O2/c1-3-5-6-7-8-11-14(15(29)30-4-2)12-9-10-13-16(20,21)17(22,23)18(24,25)19(26,27)28/h3,14H,1,4-13H2,2H3
InChIKeyVYGFFRHFQLNJCA-UHFFFAOYSA-N
XLogP7.33
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.41
LogP ≤ 57.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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 7,7,8,8,9,9,10,10,10-nonafluoro-2-hept-6-enyldecanoate?
The IUPAC name of ethyl 7,7,8,8,9,9,10,10,10-nonafluoro-2-hept-6-enyldecanoate (CID 18546298) is ethyl 7,7,8,8,9,9,10,10,10-nonafluoro-2-hept-6-enyldecanoate.
What is the SMILES notation for ethyl 7,7,8,8,9,9,10,10,10-nonafluoro-2-hept-6-enyldecanoate?
The canonical SMILES for ethyl 7,7,8,8,9,9,10,10,10-nonafluoro-2-hept-6-enyldecanoate is C=CCCCCCC(CCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)OCC.
What is the InChIKey of ethyl 7,7,8,8,9,9,10,10,10-nonafluoro-2-hept-6-enyldecanoate?
The InChIKey is VYGFFRHFQLNJCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27F9O2/c1-3-5-6-7-8-11-14(15(29)30-4-2)12-9-10-13-16(20,21)17(22,23)18(24,25)19(26,27)28/h3,14H,1,4-13H2,2H3.
What are the key properties of ethyl 7,7,8,8,9,9,10,10,10-nonafluoro-2-hept-6-enyldecanoate?
ethyl 7,7,8,8,9,9,10,10,10-nonafluoro-2-hept-6-enyldecanoate has a molecular weight of 458.41 g/mol, XLogP of 7.33, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7,7,8,8,9,9,10,10,10-nonafluoro-2-hept-6-enyldecanoate is sourced from PubChem (CID 18546298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).