2-ethylnonanoic acid;2,2,2-trifluoroacetic acid

C13H23F3O4 — CID 175106735

IUPAC2-ethylnonanoic acid;2,2,2-trifluoroacetic acid
SMILESCCCCCCCC(CC)C(=O)O.O=C(O)C(F)(F)F
InChIInChI=1S/C11H22O2.C2HF3O2/c1-3-5-6-7-8-9-10(4-2)11(12)13;3-2(4,5)1(6)7/h10H,3-9H2,1-2H3,(H,12,13);(H,6,7)
InChIKeyCFRYUUYYLNTQEK-UHFFFAOYSA-N
MW300.32 g/mol
LogP4.09
Rot. Bonds8

About 2-ethylnonanoic acid;2,2,2-trifluoroacetic acid

2-ethylnonanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 175106735) has the molecular formula C13H23F3O4 and a molecular weight of 300.32 g/mol. Its IUPAC name is 2-ethylnonanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-ethylnonanoic acid;2,2,2-trifluoroacetic acid
PubChem CID175106735
Molecular FormulaC13H23F3O4
Molecular Weight300.32 g/mol
Exact Mass300.15
IUPAC Name2-ethylnonanoic acid;2,2,2-trifluoroacetic acid
SMILESCCCCCCCC(CC)C(=O)O.O=C(O)C(F)(F)F
InChIInChI=1S/C11H22O2.C2HF3O2/c1-3-5-6-7-8-9-10(4-2)11(12)13;3-2(4,5)1(6)7/h10H,3-9H2,1-2H3,(H,12,13);(H,6,7)
InChIKeyCFRYUUYYLNTQEK-UHFFFAOYSA-N
XLogP4.09
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.32
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-butylheptacosanoic acid;2,2,2-trifluoroacetic acid
CID 175747417
2-ethyloctanoic acid;hexakis(hexane)
CID 173225823
(2R)-2-ethyldodecanoic acid
CID 98093060
2-ethylhexanoic acid;hexadecane
CID 174408772
nonan-3-ol;2,2,2-trifluoroacetic acid
CID 175151448
2,9-diethyltetradecanoic acid
CID 174910450
2-heptadecylicosanoic acid
CID 57459073
2-nonyldodecanoic acid
CID 57283654
2-pentyldodecanoic acid
CID 18521426
2-undecylhexadecanoic acid
CID 139670823
2-hexylnonanoic acid
CID 18521424
2-hexylpentacosanoic acid
CID 158257677

Frequently Asked Questions

What is the IUPAC name of 2-ethylnonanoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-ethylnonanoic acid;2,2,2-trifluoroacetic acid (CID 175106735) is 2-ethylnonanoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-ethylnonanoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-ethylnonanoic acid;2,2,2-trifluoroacetic acid is CCCCCCCC(CC)C(=O)O.O=C(O)C(F)(F)F.
What is the InChIKey of 2-ethylnonanoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is CFRYUUYYLNTQEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22O2.C2HF3O2/c1-3-5-6-7-8-9-10(4-2)11(12)13;3-2(4,5)1(6)7/h10H,3-9H2,1-2H3,(H,12,13);(H,6,7).
What are the key properties of 2-ethylnonanoic acid;2,2,2-trifluoroacetic acid?
2-ethylnonanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 300.32 g/mol, XLogP of 4.09, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylnonanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 175106735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).