5,5,6,6,7,7-hexafluoro-2-methylhept-2-enoic acid

C8H8F6O2 — CID 57042454

IUPAC5,5,6,6,7,7-hexafluoro-2-methylhept-2-enoic acid
SMILESCC(=CCC(F)(F)C(F)(F)C(F)F)C(=O)O
InChIInChI=1S/C8H8F6O2/c1-4(5(15)16)2-3-7(11,12)8(13,14)6(9)10/h2,6H,3H2,1H3,(H,15,16)
InChIKeySPHXDKQCKXUYKX-UHFFFAOYSA-N
MW250.14 g/mol
LogP2.94
Rot. Bonds5

About 5,5,6,6,7,7-hexafluoro-2-methylhept-2-enoic acid

5,5,6,6,7,7-hexafluoro-2-methylhept-2-enoic acid (PubChem CID 57042454) has the molecular formula C8H8F6O2 and a molecular weight of 250.14 g/mol. Its IUPAC name is 5,5,6,6,7,7-hexafluoro-2-methylhept-2-enoic acid.

Molecular Properties

Compound Name5,5,6,6,7,7-hexafluoro-2-methylhept-2-enoic acid
PubChem CID57042454
Molecular FormulaC8H8F6O2
Molecular Weight250.14 g/mol
Exact Mass250.04
IUPAC Name5,5,6,6,7,7-hexafluoro-2-methylhept-2-enoic acid
SMILESCC(=CCC(F)(F)C(F)(F)C(F)F)C(=O)O
InChIInChI=1S/C8H8F6O2/c1-4(5(15)16)2-3-7(11,12)8(13,14)6(9)10/h2,6H,3H2,1H3,(H,15,16)
InChIKeySPHXDKQCKXUYKX-UHFFFAOYSA-N
XLogP2.94
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.14
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(E)-4,4,5,5,6,6-hexafluoro-2-methylhex-2-enoic acid
CID 142715097
5,6,6,6-tetrafluoro-2-methylhex-2-enoic acid
CID 173409624
(E)-5,5,6,6,7,7,7-heptafluoro-2-methylhept-2-enoic acid;prop-2-enoic acid
CID 146636057
(E)-6,6,6-trifluoro-2-methyl-5-(trifluoromethyl)hex-2-enoic acid
CID 87645960
(E)-5,5-dihydroxy-2-methylhex-2-enoic acid
CID 88726203
4-fluoro-2-methylbut-2-enoic acid
CID 57003998
(E,5R)-5-hydroxy-2-methylhex-2-enoic acid
CID 55302737
6,6,7,7,8,8,9,9,10,11,11,11-dodecafluoro-5-hydroxy-2,5-dimethyl-10-(trifluoromethyl)undec-2-enoic acid
CID 151426100
(E)-6,6,7,7,8,8,9,9,9-nonafluoro-2-methylnon-2-enoic acid
CID 87182274
2,5-dimethyl-5-sulfohex-2-enoic acid
CID 173377204
5-chloro-5-hydroxy-2-methylpent-2-enoic acid
CID 57143076
6-(difluoromethyl)-5,5,7,7,7-pentafluoro-6-hydroxy-2,4-dimethyl-4-(trifluoromethyl)hept-2-enoic acid
CID 91374425

Frequently Asked Questions

What is the IUPAC name of 5,5,6,6,7,7-hexafluoro-2-methylhept-2-enoic acid?
The IUPAC name of 5,5,6,6,7,7-hexafluoro-2-methylhept-2-enoic acid (CID 57042454) is 5,5,6,6,7,7-hexafluoro-2-methylhept-2-enoic acid.
What is the SMILES notation for 5,5,6,6,7,7-hexafluoro-2-methylhept-2-enoic acid?
The canonical SMILES for 5,5,6,6,7,7-hexafluoro-2-methylhept-2-enoic acid is CC(=CCC(F)(F)C(F)(F)C(F)F)C(=O)O.
What is the InChIKey of 5,5,6,6,7,7-hexafluoro-2-methylhept-2-enoic acid?
The InChIKey is SPHXDKQCKXUYKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F6O2/c1-4(5(15)16)2-3-7(11,12)8(13,14)6(9)10/h2,6H,3H2,1H3,(H,15,16).
What are the key properties of 5,5,6,6,7,7-hexafluoro-2-methylhept-2-enoic acid?
5,5,6,6,7,7-hexafluoro-2-methylhept-2-enoic acid has a molecular weight of 250.14 g/mol, XLogP of 2.94, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5,6,6,7,7-hexafluoro-2-methylhept-2-enoic acid is sourced from PubChem (CID 57042454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).