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

C14H22F3NO3 — CID 91724236

IUPACheptyl 2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate
SMILESC=CCC(NC(=O)C(F)(F)F)C(=O)OCCCCCCC
InChIInChI=1S/C14H22F3NO3/c1-3-5-6-7-8-10-21-12(19)11(9-4-2)18-13(20)14(15,16)17/h4,11H,2-3,5-10H2,1H3,(H,18,20)
InChIKeyFKKQRBOEJSHRAT-UHFFFAOYSA-N
MW309.33 g/mol
LogP3.12
Rot. Bonds10

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

heptyl 2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate (PubChem CID 91724236) has the molecular formula C14H22F3NO3 and a molecular weight of 309.33 g/mol. Its IUPAC name is heptyl 2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate.

Molecular Properties

Compound Nameheptyl 2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate
PubChem CID91724236
Molecular FormulaC14H22F3NO3
Molecular Weight309.33 g/mol
Exact Mass309.16
IUPAC Nameheptyl 2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate
SMILESC=CCC(NC(=O)C(F)(F)F)C(=O)OCCCCCCC
InChIInChI=1S/C14H22F3NO3/c1-3-5-6-7-8-10-21-12(19)11(9-4-2)18-13(20)14(15,16)17/h4,11H,2-3,5-10H2,1H3,(H,18,20)
InChIKeyFKKQRBOEJSHRAT-UHFFFAOYSA-N
XLogP3.12
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.33
LogP ≤ 53.12
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 heptyl 2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate?
The IUPAC name of heptyl 2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate (CID 91724236) is heptyl 2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate.
What is the SMILES notation for heptyl 2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate?
The canonical SMILES for heptyl 2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate is C=CCC(NC(=O)C(F)(F)F)C(=O)OCCCCCCC.
What is the InChIKey of heptyl 2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate?
The InChIKey is FKKQRBOEJSHRAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22F3NO3/c1-3-5-6-7-8-10-21-12(19)11(9-4-2)18-13(20)14(15,16)17/h4,11H,2-3,5-10H2,1H3,(H,18,20).
What are the key properties of heptyl 2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate?
heptyl 2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate has a molecular weight of 309.33 g/mol, XLogP of 3.12, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for heptyl 2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate is sourced from PubChem (CID 91724236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).