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

C28H38F15NO3 — CID 91745598

IUPACpentadecyl 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)OCCCCCCCCCCCCCCC
InChIInChI=1S/C28H38F15NO3/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-18-47-20(45)19(17-4-2)44-21(46)22(29,30)23(31,32)24(33,34)25(35,36)26(37,38)27(39,40)28(41,42)43/h4,19H,2-3,5-18H2,1H3,(H,44,46)
InChIKeyKZDSVQKVORWQNB-UHFFFAOYSA-N
MW721.59 g/mol
LogP10.06
Rot. Bonds24

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

pentadecyl 2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoylamino)pent-4-enoate (PubChem CID 91745598) has the molecular formula C28H38F15NO3 and a molecular weight of 721.59 g/mol. Its IUPAC name is pentadecyl 2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoylamino)pent-4-enoate.

Molecular Properties

Compound Namepentadecyl 2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoylamino)pent-4-enoate
PubChem CID91745598
Molecular FormulaC28H38F15NO3
Molecular Weight721.59 g/mol
Exact Mass721.26
IUPAC Namepentadecyl 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)OCCCCCCCCCCCCCCC
InChIInChI=1S/C28H38F15NO3/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-18-47-20(45)19(17-4-2)44-21(46)22(29,30)23(31,32)24(33,34)25(35,36)26(37,38)27(39,40)28(41,42)43/h4,19H,2-3,5-18H2,1H3,(H,44,46)
InChIKeyKZDSVQKVORWQNB-UHFFFAOYSA-N
XLogP10.06
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds24
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500721.59
LogP ≤ 510.06
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 pentadecyl 2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoylamino)pent-4-enoate?
The IUPAC name of pentadecyl 2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoylamino)pent-4-enoate (CID 91745598) is pentadecyl 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 pentadecyl 2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoylamino)pent-4-enoate?
The canonical SMILES for pentadecyl 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)OCCCCCCCCCCCCCCC.
What is the InChIKey of pentadecyl 2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoylamino)pent-4-enoate?
The InChIKey is KZDSVQKVORWQNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38F15NO3/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-18-47-20(45)19(17-4-2)44-21(46)22(29,30)23(31,32)24(33,34)25(35,36)26(37,38)27(39,40)28(41,42)43/h4,19H,2-3,5-18H2,1H3,(H,44,46).
What are the key properties of pentadecyl 2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoylamino)pent-4-enoate?
pentadecyl 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 721.59 g/mol, XLogP of 10.06, 24 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pentadecyl 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 91745598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).