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

C19H20F15NO3 — CID 91745593

IUPAChexyl 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)OCCCCCC
InChIInChI=1S/C19H20F15NO3/c1-3-5-6-7-9-38-11(36)10(8-4-2)35-12(37)13(20,21)14(22,23)15(24,25)16(26,27)17(28,29)18(30,31)19(32,33)34/h4,10H,2-3,5-9H2,1H3,(H,35,37)
InChIKeyGHRUUFFWYWWSFH-UHFFFAOYSA-N
MW595.34 g/mol
LogP6.54
Rot. Bonds15

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

hexyl 2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoylamino)pent-4-enoate (PubChem CID 91745593) has the molecular formula C19H20F15NO3 and a molecular weight of 595.34 g/mol. Its IUPAC name is hexyl 2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoylamino)pent-4-enoate.

Molecular Properties

Compound Namehexyl 2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoylamino)pent-4-enoate
PubChem CID91745593
Molecular FormulaC19H20F15NO3
Molecular Weight595.34 g/mol
Exact Mass595.12
IUPAC Namehexyl 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)OCCCCCC
InChIInChI=1S/C19H20F15NO3/c1-3-5-6-7-9-38-11(36)10(8-4-2)35-12(37)13(20,21)14(22,23)15(24,25)16(26,27)17(28,29)18(30,31)19(32,33)34/h4,10H,2-3,5-9H2,1H3,(H,35,37)
InChIKeyGHRUUFFWYWWSFH-UHFFFAOYSA-N
XLogP6.54
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.34
LogP ≤ 56.54
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'}

Analyze hexyl 2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoylamino)pent-4-enoate with MolForge

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Related Compounds

Ethyl (2S)-2-acetamidonon-8-enoate
CID 53993646
l-Alanine, N-(heptafluorobutyryl)-, undec-10-enyl ester
CID 6425711
d-Allylglycine, N-trifluoroacetyl-, heptyl ester
CID 91724236
d-Allylglycine, N-trifluoroacetyl-, nonyl ester
CID 91724275
d-Allylglycine, N-trifluoroacetyl-, decyl ester
CID 91724276
d-Allylglycine, N-trifluoroacetyl-, octyl ester
CID 91724277
d-Allylglycine, N-trifluoroacetyl-, undecyl ester
CID 91724278
d.allylglycine, N-trifluoroacetyl-, dodecyl ester
CID 91724279
d-Allylglycine, N-trifluoroacetyl-, tetradecyl ester
CID 91724385
d-Allylglycine, N-trifluoroacetyl-, pentadecyl ester
CID 91724386
d-Allylglycine, N-trifluoroacetyl-, hexadecyl ester
CID 91724387
d-Allylglycine, N-trifluoroacetyl-, heptadecyl ester
CID 91724388

Frequently Asked Questions

What is the IUPAC name of hexyl 2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoylamino)pent-4-enoate?
The IUPAC name of hexyl 2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoylamino)pent-4-enoate (CID 91745593) is hexyl 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 hexyl 2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoylamino)pent-4-enoate?
The canonical SMILES for hexyl 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)OCCCCCC.
What is the InChIKey of hexyl 2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoylamino)pent-4-enoate?
The InChIKey is GHRUUFFWYWWSFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F15NO3/c1-3-5-6-7-9-38-11(36)10(8-4-2)35-12(37)13(20,21)14(22,23)15(24,25)16(26,27)17(28,29)18(30,31)19(32,33)34/h4,10H,2-3,5-9H2,1H3,(H,35,37).
What are the key properties of hexyl 2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoylamino)pent-4-enoate?
hexyl 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 595.34 g/mol, XLogP of 6.54, 15 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl 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 91745593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).