2,2,2-trifluoroacetic acid;undec-10-enoic acid

C13H21F3O4 — CID 166789468

IUPAC2,2,2-trifluoroacetic acid;undec-10-enoic acid
SMILESC=CCCCCCCCCC(=O)O.O=C(O)C(F)(F)F
InChIInChI=1S/C11H20O2.C2HF3O2/c1-2-3-4-5-6-7-8-9-10-11(12)13;3-2(4,5)1(6)7/h2H,1,3-10H2,(H,12,13);(H,6,7)
InChIKeyOOFLDMGGJAADBH-UHFFFAOYSA-N
MW298.30 g/mol
LogP4.01
Rot. Bonds9

About 2,2,2-trifluoroacetic acid;undec-10-enoic acid

2,2,2-trifluoroacetic acid;undec-10-enoic acid (PubChem CID 166789468) has the molecular formula C13H21F3O4 and a molecular weight of 298.30 g/mol. Its IUPAC name is 2,2,2-trifluoroacetic acid;undec-10-enoic acid.

Molecular Properties

Compound Name2,2,2-trifluoroacetic acid;undec-10-enoic acid
PubChem CID166789468
Molecular FormulaC13H21F3O4
Molecular Weight298.30 g/mol
Exact Mass298.14
IUPAC Name2,2,2-trifluoroacetic acid;undec-10-enoic acid
SMILESC=CCCCCCCCCC(=O)O.O=C(O)C(F)(F)F
InChIInChI=1S/C11H20O2.C2HF3O2/c1-2-3-4-5-6-7-8-9-10-11(12)13;3-2(4,5)1(6)7/h2H,1,3-10H2,(H,12,13);(H,6,7)
InChIKeyOOFLDMGGJAADBH-UHFFFAOYSA-N
XLogP4.01
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.30
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

tritriacont-32-enoic acid
CID 54063641
octadec-17-enoic acid
CID 5312444
nonadec-18-enoic acid
CID 543857
hept-6-enoic acid;undec-10-enoic acid
CID 87675195
alumane;undec-10-enoic acid;hydrochloride
CID 175378056
hexane-1,6-diol;undec-10-enoic acid
CID 87494369
bis(propane-1,2,3-triol);undec-10-enoic acid
CID 175703798
isocyanic acid;undec-10-enoic acid
CID 172822510
dec-1-ene;dec-9-enoic acid
CID 87497067
isocyanic acid;methane;non-8-enoic acid
CID 174797729
buta-1,3-diene;decanedioic acid
CID 87614862
heptadeca-12,16-dienoic acid
CID 91393607

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroacetic acid;undec-10-enoic acid?
The IUPAC name of 2,2,2-trifluoroacetic acid;undec-10-enoic acid (CID 166789468) is 2,2,2-trifluoroacetic acid;undec-10-enoic acid.
What is the SMILES notation for 2,2,2-trifluoroacetic acid;undec-10-enoic acid?
The canonical SMILES for 2,2,2-trifluoroacetic acid;undec-10-enoic acid is C=CCCCCCCCCC(=O)O.O=C(O)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoroacetic acid;undec-10-enoic acid?
The InChIKey is OOFLDMGGJAADBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O2.C2HF3O2/c1-2-3-4-5-6-7-8-9-10-11(12)13;3-2(4,5)1(6)7/h2H,1,3-10H2,(H,12,13);(H,6,7).
What are the key properties of 2,2,2-trifluoroacetic acid;undec-10-enoic acid?
2,2,2-trifluoroacetic acid;undec-10-enoic acid has a molecular weight of 298.30 g/mol, XLogP of 4.01, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroacetic acid;undec-10-enoic acid is sourced from PubChem (CID 166789468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).