pentanoic acid;bis(2,2,2-trifluoroacetic acid)

C9H12F6O6 — CID 159071922

IUPACpentanoic acid;bis(2,2,2-trifluoroacetic acid)
SMILESCCCCC(=O)O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C5H10O2.2C2HF3O2/c1-2-3-4-5(6)7;2*3-2(4,5)1(6)7/h2-4H2,1H3,(H,6,7);2*(H,6,7)
InChIKeyJZTKSRVJRKMCRB-UHFFFAOYSA-N
MW330.18 g/mol
LogP2.53
Rot. Bonds3

About pentanoic acid;bis(2,2,2-trifluoroacetic acid)

pentanoic acid;bis(2,2,2-trifluoroacetic acid) (PubChem CID 159071922) has the molecular formula C9H12F6O6 and a molecular weight of 330.18 g/mol. Its IUPAC name is pentanoic acid;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Namepentanoic acid;bis(2,2,2-trifluoroacetic acid)
PubChem CID159071922
Molecular FormulaC9H12F6O6
Molecular Weight330.18 g/mol
Exact Mass330.05
IUPAC Namepentanoic acid;bis(2,2,2-trifluoroacetic acid)
SMILESCCCCC(=O)O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C5H10O2.2C2HF3O2/c1-2-3-4-5(6)7;2*3-2(4,5)1(6)7/h2-4H2,1H3,(H,6,7);2*(H,6,7)
InChIKeyJZTKSRVJRKMCRB-UHFFFAOYSA-N
XLogP2.53
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.18
LogP ≤ 52.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2,2,2-trifluoroacetic acid;undecanoic acid
CID 159402462
tetradecanoic acid;2,2,2-trifluoroacetic acid
CID 88756721
butanoic acid;2,2,2-trifluoroacetic acid
CID 22460941
pentanoic acid;trifluoromethanesulfonic acid
CID 158887018
lanthanum;pentanoic acid
CID 88604988
CID 159436476
CID 159436476
pentanoic acid;silver
CID 87285302
ethane;pentanoic acid
CID 142198531
pentanoic acid;stannane
CID 173249748
icosane;pentanoic acid
CID 159151393
acetic acid;pentanoic acid
CID 87061456
hypochlorous acid;pentanoic acid
CID 157152267

Frequently Asked Questions

What is the IUPAC name of pentanoic acid;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of pentanoic acid;bis(2,2,2-trifluoroacetic acid) (CID 159071922) is pentanoic acid;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for pentanoic acid;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for pentanoic acid;bis(2,2,2-trifluoroacetic acid) is CCCCC(=O)O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of pentanoic acid;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is JZTKSRVJRKMCRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10O2.2C2HF3O2/c1-2-3-4-5(6)7;2*3-2(4,5)1(6)7/h2-4H2,1H3,(H,6,7);2*(H,6,7).
What are the key properties of pentanoic acid;bis(2,2,2-trifluoroacetic acid)?
pentanoic acid;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 330.18 g/mol, XLogP of 2.53, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pentanoic acid;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 159071922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).