heptyl 2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoylamino)pent-4-enoate

C20H22F15NO3 — CID 91745594

IUPACheptyl 2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoylamino)pent-4-enoate
SMILESC=CCC(NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)OCCCCCCC
InChIInChI=1S/C20H22F15NO3/c1-3-5-6-7-8-10-39-12(37)11(9-4-2)36-13(38)14(21,22)15(23,24)16(25,26)17(27,28)18(29,30)19(31,32)20(33,34)35/h4,11H,2-3,5-10H2,1H3,(H,36,38)
InChIKeyKGGDUQCPIQUZFO-UHFFFAOYSA-N
MW609.37 g/mol
LogP6.93
Rot. Bonds16

About heptyl 2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoylamino)pent-4-enoate

heptyl 2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoylamino)pent-4-enoate (PubChem CID 91745594) has the molecular formula C20H22F15NO3 and a molecular weight of 609.37 g/mol. Its IUPAC name is heptyl 2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoylamino)pent-4-enoate.

Molecular Properties

Compound Nameheptyl 2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoylamino)pent-4-enoate
PubChem CID91745594
Molecular FormulaC20H22F15NO3
Molecular Weight609.37 g/mol
Exact Mass609.14
IUPAC Nameheptyl 2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoylamino)pent-4-enoate
SMILESC=CCC(NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)OCCCCCCC
InChIInChI=1S/C20H22F15NO3/c1-3-5-6-7-8-10-39-12(37)11(9-4-2)36-13(38)14(21,22)15(23,24)16(25,26)17(27,28)18(29,30)19(31,32)20(33,34)35/h4,11H,2-3,5-10H2,1H3,(H,36,38)
InChIKeyKGGDUQCPIQUZFO-UHFFFAOYSA-N
XLogP6.93
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.37
LogP ≤ 56.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 heptyl 2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoylamino)pent-4-enoate?
The IUPAC name of heptyl 2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoylamino)pent-4-enoate (CID 91745594) is heptyl 2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoylamino)pent-4-enoate.
What is the SMILES notation for heptyl 2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoylamino)pent-4-enoate?
The canonical SMILES for heptyl 2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoylamino)pent-4-enoate is C=CCC(NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)OCCCCCCC.
What is the InChIKey of heptyl 2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoylamino)pent-4-enoate?
The InChIKey is KGGDUQCPIQUZFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F15NO3/c1-3-5-6-7-8-10-39-12(37)11(9-4-2)36-13(38)14(21,22)15(23,24)16(25,26)17(27,28)18(29,30)19(31,32)20(33,34)35/h4,11H,2-3,5-10H2,1H3,(H,36,38).
What are the key properties of heptyl 2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoylamino)pent-4-enoate?
heptyl 2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoylamino)pent-4-enoate has a molecular weight of 609.37 g/mol, XLogP of 6.93, 16 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for heptyl 2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoylamino)pent-4-enoate is sourced from PubChem (CID 91745594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).