heptadecyl 2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate

C24H42F3NO3 — CID 91724388

IUPACheptadecyl 2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate
SMILESC=CCC(NC(=O)C(F)(F)F)C(=O)OCCCCCCCCCCCCCCCCC
InChIInChI=1S/C24H42F3NO3/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-31-22(29)21(19-4-2)28-23(30)24(25,26)27/h4,21H,2-3,5-20H2,1H3,(H,28,30)
InChIKeyQPZGMJJVLBCNHU-UHFFFAOYSA-N
MW449.60 g/mol
LogP7.02
Rot. Bonds20

About heptadecyl 2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate

heptadecyl 2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate (PubChem CID 91724388) has the molecular formula C24H42F3NO3 and a molecular weight of 449.60 g/mol. Its IUPAC name is heptadecyl 2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate.

Molecular Properties

Compound Nameheptadecyl 2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate
PubChem CID91724388
Molecular FormulaC24H42F3NO3
Molecular Weight449.60 g/mol
Exact Mass449.31
IUPAC Nameheptadecyl 2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate
SMILESC=CCC(NC(=O)C(F)(F)F)C(=O)OCCCCCCCCCCCCCCCCC
InChIInChI=1S/C24H42F3NO3/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-31-22(29)21(19-4-2)28-23(30)24(25,26)27/h4,21H,2-3,5-20H2,1H3,(H,28,30)
InChIKeyQPZGMJJVLBCNHU-UHFFFAOYSA-N
XLogP7.02
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.60
LogP ≤ 57.02
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'}

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Frequently Asked Questions

What is the IUPAC name of heptadecyl 2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate?
The IUPAC name of heptadecyl 2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate (CID 91724388) is heptadecyl 2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate.
What is the SMILES notation for heptadecyl 2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate?
The canonical SMILES for heptadecyl 2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate is C=CCC(NC(=O)C(F)(F)F)C(=O)OCCCCCCCCCCCCCCCCC.
What is the InChIKey of heptadecyl 2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate?
The InChIKey is QPZGMJJVLBCNHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H42F3NO3/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-31-22(29)21(19-4-2)28-23(30)24(25,26)27/h4,21H,2-3,5-20H2,1H3,(H,28,30).
What are the key properties of heptadecyl 2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate?
heptadecyl 2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate has a molecular weight of 449.60 g/mol, XLogP of 7.02, 20 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for heptadecyl 2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate is sourced from PubChem (CID 91724388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).