hexadecan-4-yl 2,2,3,3,3-pentafluoropropanoate

C19H33F5O2 — CID 544193

IUPAChexadecan-4-yl 2,2,3,3,3-pentafluoropropanoate
SMILESCCCCCCCCCCCCC(CCC)OC(=O)C(F)(F)C(F)(F)F
InChIInChI=1S/C19H33F5O2/c1-3-5-6-7-8-9-10-11-12-13-15-16(14-4-2)26-17(25)18(20,21)19(22,23)24/h16H,3-15H2,1-2H3
InChIKeyFIGOGSATMVVMKL-UHFFFAOYSA-N
MW388.46 g/mol
LogP7.21
Rot. Bonds15

About hexadecan-4-yl 2,2,3,3,3-pentafluoropropanoate

hexadecan-4-yl 2,2,3,3,3-pentafluoropropanoate (PubChem CID 544193) has the molecular formula C19H33F5O2 and a molecular weight of 388.46 g/mol. Its IUPAC name is hexadecan-4-yl 2,2,3,3,3-pentafluoropropanoate.

Molecular Properties

Compound Namehexadecan-4-yl 2,2,3,3,3-pentafluoropropanoate
PubChem CID544193
Molecular FormulaC19H33F5O2
Molecular Weight388.46 g/mol
Exact Mass388.24
IUPAC Namehexadecan-4-yl 2,2,3,3,3-pentafluoropropanoate
SMILESCCCCCCCCCCCCC(CCC)OC(=O)C(F)(F)C(F)(F)F
InChIInChI=1S/C19H33F5O2/c1-3-5-6-7-8-9-10-11-12-13-15-16(14-4-2)26-17(25)18(20,21)19(22,23)24/h16H,3-15H2,1-2H3
InChIKeyFIGOGSATMVVMKL-UHFFFAOYSA-N
XLogP7.21
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.46
LogP ≤ 57.21
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 hexadecan-4-yl 2,2,3,3,3-pentafluoropropanoate?
The IUPAC name of hexadecan-4-yl 2,2,3,3,3-pentafluoropropanoate (CID 544193) is hexadecan-4-yl 2,2,3,3,3-pentafluoropropanoate.
What is the SMILES notation for hexadecan-4-yl 2,2,3,3,3-pentafluoropropanoate?
The canonical SMILES for hexadecan-4-yl 2,2,3,3,3-pentafluoropropanoate is CCCCCCCCCCCCC(CCC)OC(=O)C(F)(F)C(F)(F)F.
What is the InChIKey of hexadecan-4-yl 2,2,3,3,3-pentafluoropropanoate?
The InChIKey is FIGOGSATMVVMKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33F5O2/c1-3-5-6-7-8-9-10-11-12-13-15-16(14-4-2)26-17(25)18(20,21)19(22,23)24/h16H,3-15H2,1-2H3.
What are the key properties of hexadecan-4-yl 2,2,3,3,3-pentafluoropropanoate?
hexadecan-4-yl 2,2,3,3,3-pentafluoropropanoate has a molecular weight of 388.46 g/mol, XLogP of 7.21, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hexadecan-4-yl 2,2,3,3,3-pentafluoropropanoate is sourced from PubChem (CID 544193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).