2-cyclooct-2-yn-1-yloxyacetic acid;N-[2-[2-[(2-cyclooct-2-yn-1-yloxyacetyl)amino]ethoxy]ethyl]-2,2,2-trifluoroacetamide

C26H37F3N2O7 — CID 159935946

IUPAC2-cyclooct-2-yn-1-yloxyacetic acid;N-[2-[2-[(2-cyclooct-2-yn-1-yloxyacetyl)amino]ethoxy]ethyl]-2,2,2-trifluoroacetamide
SMILESO=C(COC1C#CCCCCC1)NCCOCCNC(=O)C(F)(F)F.O=C(O)COC1C#CCCCCC1
InChIInChI=1S/C16H23F3N2O4.C10H14O3/c17-16(18,19)15(23)21-9-11-24-10-8-20-14(22)12-25-13-6-4-2-1-3-5-7-13;11-10(12)8-13-9-6-4-2-1-3-5-7-9/h13H,1-4,6,8-12H2,(H,20,22)(H,21,23);9H,1-4,6,8H2,(H,11,12)
InChIKeyOAGDEOCUZCWNKN-UHFFFAOYSA-N
MW546.58 g/mol
LogP2.57
Rot. Bonds12

About 2-cyclooct-2-yn-1-yloxyacetic acid;N-[2-[2-[(2-cyclooct-2-yn-1-yloxyacetyl)amino]ethoxy]ethyl]-2,2,2-trifluoroacetamide

2-cyclooct-2-yn-1-yloxyacetic acid;N-[2-[2-[(2-cyclooct-2-yn-1-yloxyacetyl)amino]ethoxy]ethyl]-2,2,2-trifluoroacetamide (PubChem CID 159935946) has the molecular formula C26H37F3N2O7 and a molecular weight of 546.58 g/mol. Its IUPAC name is 2-cyclooct-2-yn-1-yloxyacetic acid;N-[2-[2-[(2-cyclooct-2-yn-1-yloxyacetyl)amino]ethoxy]ethyl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound Name2-cyclooct-2-yn-1-yloxyacetic acid;N-[2-[2-[(2-cyclooct-2-yn-1-yloxyacetyl)amino]ethoxy]ethyl]-2,2,2-trifluoroacetamide
PubChem CID159935946
Molecular FormulaC26H37F3N2O7
Molecular Weight546.58 g/mol
Exact Mass546.26
IUPAC Name2-cyclooct-2-yn-1-yloxyacetic acid;N-[2-[2-[(2-cyclooct-2-yn-1-yloxyacetyl)amino]ethoxy]ethyl]-2,2,2-trifluoroacetamide
SMILESO=C(COC1C#CCCCCC1)NCCOCCNC(=O)C(F)(F)F.O=C(O)COC1C#CCCCCC1
InChIInChI=1S/C16H23F3N2O4.C10H14O3/c17-16(18,19)15(23)21-9-11-24-10-8-20-14(22)12-25-13-6-4-2-1-3-5-7-13;11-10(12)8-13-9-6-4-2-1-3-5-7-9/h13H,1-4,6,8-12H2,(H,20,22)(H,21,23);9H,1-4,6,8H2,(H,11,12)
InChIKeyOAGDEOCUZCWNKN-UHFFFAOYSA-N
XLogP2.57
TPSA123.19 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.58
LogP ≤ 52.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-cyclooct-2-yn-1-yloxyacetic acid;N-[2-[2-[(2-cyclooct-2-yn-1-yloxyacetyl)amino]ethoxy]ethyl]-2,2,2-trifluoroacetamide?
The IUPAC name of 2-cyclooct-2-yn-1-yloxyacetic acid;N-[2-[2-[(2-cyclooct-2-yn-1-yloxyacetyl)amino]ethoxy]ethyl]-2,2,2-trifluoroacetamide (CID 159935946) is 2-cyclooct-2-yn-1-yloxyacetic acid;N-[2-[2-[(2-cyclooct-2-yn-1-yloxyacetyl)amino]ethoxy]ethyl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for 2-cyclooct-2-yn-1-yloxyacetic acid;N-[2-[2-[(2-cyclooct-2-yn-1-yloxyacetyl)amino]ethoxy]ethyl]-2,2,2-trifluoroacetamide?
The canonical SMILES for 2-cyclooct-2-yn-1-yloxyacetic acid;N-[2-[2-[(2-cyclooct-2-yn-1-yloxyacetyl)amino]ethoxy]ethyl]-2,2,2-trifluoroacetamide is O=C(COC1C#CCCCCC1)NCCOCCNC(=O)C(F)(F)F.O=C(O)COC1C#CCCCCC1.
What is the InChIKey of 2-cyclooct-2-yn-1-yloxyacetic acid;N-[2-[2-[(2-cyclooct-2-yn-1-yloxyacetyl)amino]ethoxy]ethyl]-2,2,2-trifluoroacetamide?
The InChIKey is OAGDEOCUZCWNKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23F3N2O4.C10H14O3/c17-16(18,19)15(23)21-9-11-24-10-8-20-14(22)12-25-13-6-4-2-1-3-5-7-13;11-10(12)8-13-9-6-4-2-1-3-5-7-9/h13H,1-4,6,8-12H2,(H,20,22)(H,21,23);9H,1-4,6,8H2,(H,11,12).
What are the key properties of 2-cyclooct-2-yn-1-yloxyacetic acid;N-[2-[2-[(2-cyclooct-2-yn-1-yloxyacetyl)amino]ethoxy]ethyl]-2,2,2-trifluoroacetamide?
2-cyclooct-2-yn-1-yloxyacetic acid;N-[2-[2-[(2-cyclooct-2-yn-1-yloxyacetyl)amino]ethoxy]ethyl]-2,2,2-trifluoroacetamide has a molecular weight of 546.58 g/mol, XLogP of 2.57, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclooct-2-yn-1-yloxyacetic acid;N-[2-[2-[(2-cyclooct-2-yn-1-yloxyacetyl)amino]ethoxy]ethyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 159935946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).