(2S)-2-methyl-3-oxobutanal;(Z)-4,4,4-trifluoro-3-methylbut-2-en-2-ol

C10H15F3O3 — CID 143370276

IUPAC(2S)-2-methyl-3-oxobutanal;(Z)-4,4,4-trifluoro-3-methylbut-2-en-2-ol
SMILESC/C(O)=C(\C)C(F)(F)F.CC(=O)[C@@H](C)C=O
InChIInChI=1S/C5H7F3O.C5H8O2/c1-3(4(2)9)5(6,7)8;1-4(3-6)5(2)7/h9H,1-2H3;3-4H,1-2H3/b4-3-;/t;4-/m.0/s1
InChIKeyJBVSRBWWKPTYJK-ZFCAMEQTSA-N
MW240.22 g/mol
LogP2.81
Rot. Bonds2

About (2S)-2-methyl-3-oxobutanal;(Z)-4,4,4-trifluoro-3-methylbut-2-en-2-ol

(2S)-2-methyl-3-oxobutanal;(Z)-4,4,4-trifluoro-3-methylbut-2-en-2-ol (PubChem CID 143370276) has the molecular formula C10H15F3O3 and a molecular weight of 240.22 g/mol. Its IUPAC name is (2S)-2-methyl-3-oxobutanal;(Z)-4,4,4-trifluoro-3-methylbut-2-en-2-ol.

Molecular Properties

Compound Name(2S)-2-methyl-3-oxobutanal;(Z)-4,4,4-trifluoro-3-methylbut-2-en-2-ol
PubChem CID143370276
Molecular FormulaC10H15F3O3
Molecular Weight240.22 g/mol
Exact Mass240.10
IUPAC Name(2S)-2-methyl-3-oxobutanal;(Z)-4,4,4-trifluoro-3-methylbut-2-en-2-ol
SMILESC/C(O)=C(\C)C(F)(F)F.CC(=O)[C@@H](C)C=O
InChIInChI=1S/C5H7F3O.C5H8O2/c1-3(4(2)9)5(6,7)8;1-4(3-6)5(2)7/h9H,1-2H3;3-4H,1-2H3/b4-3-;/t;4-/m.0/s1
InChIKeyJBVSRBWWKPTYJK-ZFCAMEQTSA-N
XLogP2.81
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.22
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

acetic acid;formic acid;2,2,2-trifluoroacetic acid
CID 162535427
acetic acid;bis(2,2,2-trifluoroacetic acid)
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acetic acid;tris(2,2,2-trifluoroacetic acid)
CID 175705665
2,4-dimethyl-3-oxopentanedial
CID 59445454
4-hydroxy-3-(trifluoromethyl)pent-3-en-2-one
CID 130727216
acetic acid;2,2,2-trifluoroacetamide
CID 172805732
1-oxopropan-2-ylazanium;2,2,2-trifluoroacetate
CID 87355573
tert-butyl (2S)-2-methyl-3-oxopropanoate
CID 58446027
(Z)-5-methyl-3-propan-2-ylsulfanylhex-3-en-2-one;(Z)-4-methyl-2-propan-2-ylsulfanylpent-2-enoic acid
CID 158921727
acetic acid;chloro(trifluoro)methane
CID 88651424
bis(propan-2-one);2,2,2-trifluoroacetic acid
CID 175331855
acetic acid;(2S,3R,4R,5S)-2-fluoro-3,4,5-trihydroxyhexanal
CID 157483617

Frequently Asked Questions

What is the IUPAC name of (2S)-2-methyl-3-oxobutanal;(Z)-4,4,4-trifluoro-3-methylbut-2-en-2-ol?
The IUPAC name of (2S)-2-methyl-3-oxobutanal;(Z)-4,4,4-trifluoro-3-methylbut-2-en-2-ol (CID 143370276) is (2S)-2-methyl-3-oxobutanal;(Z)-4,4,4-trifluoro-3-methylbut-2-en-2-ol.
What is the SMILES notation for (2S)-2-methyl-3-oxobutanal;(Z)-4,4,4-trifluoro-3-methylbut-2-en-2-ol?
The canonical SMILES for (2S)-2-methyl-3-oxobutanal;(Z)-4,4,4-trifluoro-3-methylbut-2-en-2-ol is C/C(O)=C(\C)C(F)(F)F.CC(=O)[C@@H](C)C=O.
What is the InChIKey of (2S)-2-methyl-3-oxobutanal;(Z)-4,4,4-trifluoro-3-methylbut-2-en-2-ol?
The InChIKey is JBVSRBWWKPTYJK-ZFCAMEQTSA-N. The full InChI is InChI=1S/C5H7F3O.C5H8O2/c1-3(4(2)9)5(6,7)8;1-4(3-6)5(2)7/h9H,1-2H3;3-4H,1-2H3/b4-3-;/t;4-/m.0/s1.
What are the key properties of (2S)-2-methyl-3-oxobutanal;(Z)-4,4,4-trifluoro-3-methylbut-2-en-2-ol?
(2S)-2-methyl-3-oxobutanal;(Z)-4,4,4-trifluoro-3-methylbut-2-en-2-ol has a molecular weight of 240.22 g/mol, XLogP of 2.81, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-methyl-3-oxobutanal;(Z)-4,4,4-trifluoro-3-methylbut-2-en-2-ol is sourced from PubChem (CID 143370276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).