4,4,5,5,5-pentafluoro-2-methylpent-2-enal

C6H5F5O — CID 54003538

IUPAC4,4,5,5,5-pentafluoro-2-methylpent-2-enal
SMILESCC(C=O)=CC(F)(F)C(F)(F)F
InChIInChI=1S/C6H5F5O/c1-4(3-12)2-5(7,8)6(9,10)11/h2-3H,1H3
InChIKeyKNHBXNNVAPTGRT-UHFFFAOYSA-N
MW188.09 g/mol
LogP2.33
Rot. Bonds2

About 4,4,5,5,5-pentafluoro-2-methylpent-2-enal

4,4,5,5,5-pentafluoro-2-methylpent-2-enal (PubChem CID 54003538) has the molecular formula C6H5F5O and a molecular weight of 188.09 g/mol. Its IUPAC name is 4,4,5,5,5-pentafluoro-2-methylpent-2-enal.

Molecular Properties

Compound Name4,4,5,5,5-pentafluoro-2-methylpent-2-enal
PubChem CID54003538
Molecular FormulaC6H5F5O
Molecular Weight188.09 g/mol
Exact Mass188.03
IUPAC Name4,4,5,5,5-pentafluoro-2-methylpent-2-enal
SMILESCC(C=O)=CC(F)(F)C(F)(F)F
InChIInChI=1S/C6H5F5O/c1-4(3-12)2-5(7,8)6(9,10)11/h2-3H,1H3
InChIKeyKNHBXNNVAPTGRT-UHFFFAOYSA-N
XLogP2.33
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.09
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

2-(Trifluoromethyl)but-2-enal
CID 533514
(E)-4,4,4-trifluoro-2-methylbut-2-enal
CID 14796068
(Z)-2,5,5-trifluoropent-2-enal
CID 17767368
(Z)-2,5,5,5-tetrafluoropent-2-enal
CID 17767370
(Z)-2,4,4,5,5,5-hexafluoropent-2-enal
CID 17767371
4,4,4-Trifluoro-2-methylbut-2-enal
CID 53677565
2,5,5,5-Tetrafluoropent-2-enal
CID 53720224
4,4,5,5,6,6,6-Heptafluoro-2-methylhex-2-enal
CID 54011523
2,4,4,5,5,5-Hexafluoropent-2-enal
CID 54089804
2,5,5-Trifluoropent-2-enal
CID 54099778
5,5-Difluoro-2-methylpent-2-enal
CID 54277921
2,4-Difluoropent-2-enal
CID 54407603

Frequently Asked Questions

What is the IUPAC name of 4,4,5,5,5-pentafluoro-2-methylpent-2-enal?
The IUPAC name of 4,4,5,5,5-pentafluoro-2-methylpent-2-enal (CID 54003538) is 4,4,5,5,5-pentafluoro-2-methylpent-2-enal.
What is the SMILES notation for 4,4,5,5,5-pentafluoro-2-methylpent-2-enal?
The canonical SMILES for 4,4,5,5,5-pentafluoro-2-methylpent-2-enal is CC(C=O)=CC(F)(F)C(F)(F)F.
What is the InChIKey of 4,4,5,5,5-pentafluoro-2-methylpent-2-enal?
The InChIKey is KNHBXNNVAPTGRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5F5O/c1-4(3-12)2-5(7,8)6(9,10)11/h2-3H,1H3.
What are the key properties of 4,4,5,5,5-pentafluoro-2-methylpent-2-enal?
4,4,5,5,5-pentafluoro-2-methylpent-2-enal has a molecular weight of 188.09 g/mol, XLogP of 2.33, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,5,5,5-pentafluoro-2-methylpent-2-enal is sourced from PubChem (CID 54003538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).