tetradecyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-methylpentanoate

C24H40F7NO3 — CID 91740736

IUPACtetradecyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-methylpentanoate
SMILESCCCCCCCCCCCCCCOC(=O)C(CC(C)C)NC(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C24H40F7NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-35-20(33)19(17-18(2)3)32-21(34)22(25,26)23(27,28)24(29,30)31/h18-19H,4-17H2,1-3H3,(H,32,34)
InChIKeyRCCPXTNXMIRZPF-UHFFFAOYSA-N
MW523.57 g/mol
LogP7.59
Rot. Bonds19

About tetradecyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-methylpentanoate

tetradecyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-methylpentanoate (PubChem CID 91740736) has the molecular formula C24H40F7NO3 and a molecular weight of 523.57 g/mol. Its IUPAC name is tetradecyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-methylpentanoate.

Molecular Properties

Compound Nametetradecyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-methylpentanoate
PubChem CID91740736
Molecular FormulaC24H40F7NO3
Molecular Weight523.57 g/mol
Exact Mass523.29
IUPAC Nametetradecyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-methylpentanoate
SMILESCCCCCCCCCCCCCCOC(=O)C(CC(C)C)NC(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C24H40F7NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-35-20(33)19(17-18(2)3)32-21(34)22(25,26)23(27,28)24(29,30)31/h18-19H,4-17H2,1-3H3,(H,32,34)
InChIKeyRCCPXTNXMIRZPF-UHFFFAOYSA-N
XLogP7.59
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.57
LogP ≤ 57.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tetradecyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-methylpentanoate?
The IUPAC name of tetradecyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-methylpentanoate (CID 91740736) is tetradecyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-methylpentanoate.
What is the SMILES notation for tetradecyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-methylpentanoate?
The canonical SMILES for tetradecyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-methylpentanoate is CCCCCCCCCCCCCCOC(=O)C(CC(C)C)NC(=O)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of tetradecyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-methylpentanoate?
The InChIKey is RCCPXTNXMIRZPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H40F7NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-35-20(33)19(17-18(2)3)32-21(34)22(25,26)23(27,28)24(29,30)31/h18-19H,4-17H2,1-3H3,(H,32,34).
What are the key properties of tetradecyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-methylpentanoate?
tetradecyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-methylpentanoate has a molecular weight of 523.57 g/mol, XLogP of 7.59, 19 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tetradecyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-4-methylpentanoate is sourced from PubChem (CID 91740736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).