4,4,5,5,6,6,6-heptafluoro-2-methylhex-2-enal

C7H5F7O — CID 54011523

IUPAC4,4,5,5,6,6,6-heptafluoro-2-methylhex-2-enal
SMILESCC(C=O)=CC(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C7H5F7O/c1-4(3-15)2-5(8,9)6(10,11)7(12,13)14/h2-3H,1H3
InChIKeyKSRXQBZQEYGSSC-UHFFFAOYSA-N
MW238.10 g/mol
LogP2.96
Rot. Bonds3

About 4,4,5,5,6,6,6-heptafluoro-2-methylhex-2-enal

4,4,5,5,6,6,6-heptafluoro-2-methylhex-2-enal (PubChem CID 54011523) has the molecular formula C7H5F7O and a molecular weight of 238.10 g/mol. Its IUPAC name is 4,4,5,5,6,6,6-heptafluoro-2-methylhex-2-enal.

Molecular Properties

Compound Name4,4,5,5,6,6,6-heptafluoro-2-methylhex-2-enal
PubChem CID54011523
Molecular FormulaC7H5F7O
Molecular Weight238.10 g/mol
Exact Mass238.02
IUPAC Name4,4,5,5,6,6,6-heptafluoro-2-methylhex-2-enal
SMILESCC(C=O)=CC(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C7H5F7O/c1-4(3-15)2-5(8,9)6(10,11)7(12,13)14/h2-3H,1H3
InChIKeyKSRXQBZQEYGSSC-UHFFFAOYSA-N
XLogP2.96
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.10
LogP ≤ 52.96
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-Methyl-2-hexenal
CID 5364534
2-Methylhex-2-enal
CID 543511
(Z)-2,5,5,5-tetrafluoropent-2-enal
CID 17767370
6,6,6-Trifluorohex-2-enal
CID 21273094
2,5,5,5-Tetrafluoropent-2-enal
CID 53720224
4,4,5,5,5-Pentafluoro-2-methylpent-2-enal
CID 54003538
5,5-Difluoro-2-methylpent-2-enal
CID 54277921
CID 56621376
CID 56621376
5,5,5-Trifluoro-2-methylpent-2-enal
CID 57232969
(E,2E)-2-ethylidene-5,5,5-trifluoro-4-methylpent-3-enal
CID 59994318
4-Oxo-5-(trifluoromethyl)hexa-2,5-dienal
CID 76545469
(E)-5,5,5-trifluoro-2-methylpent-2-enal
CID 88471779

Frequently Asked Questions

What is the IUPAC name of 4,4,5,5,6,6,6-heptafluoro-2-methylhex-2-enal?
The IUPAC name of 4,4,5,5,6,6,6-heptafluoro-2-methylhex-2-enal (CID 54011523) is 4,4,5,5,6,6,6-heptafluoro-2-methylhex-2-enal.
What is the SMILES notation for 4,4,5,5,6,6,6-heptafluoro-2-methylhex-2-enal?
The canonical SMILES for 4,4,5,5,6,6,6-heptafluoro-2-methylhex-2-enal is CC(C=O)=CC(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 4,4,5,5,6,6,6-heptafluoro-2-methylhex-2-enal?
The InChIKey is KSRXQBZQEYGSSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5F7O/c1-4(3-15)2-5(8,9)6(10,11)7(12,13)14/h2-3H,1H3.
What are the key properties of 4,4,5,5,6,6,6-heptafluoro-2-methylhex-2-enal?
4,4,5,5,6,6,6-heptafluoro-2-methylhex-2-enal has a molecular weight of 238.10 g/mol, XLogP of 2.96, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,5,5,6,6,6-heptafluoro-2-methylhex-2-enal is sourced from PubChem (CID 54011523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).