5,5,6,6,7,7,7-heptafluoro-4,4-bis(trifluoromethyl)hept-2-enoic acid

C9H3F13O2 — CID 2774852

IUPAC5,5,6,6,7,7,7-heptafluoro-4,4-bis(trifluoromethyl)hept-2-enoic acid
SMILESO=C(O)C=CC(C(F)(F)F)(C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C9H3F13O2/c10-5(11,6(12,13)9(20,21)22)4(7(14,15)16,8(17,18)19)2-1-3(23)24/h1-2H,(H,23,24)
InChIKeyVMBSSRTXPFBWQQ-UHFFFAOYSA-N
MW390.10 g/mol
LogP4.57
Rot. Bonds4

About 5,5,6,6,7,7,7-heptafluoro-4,4-bis(trifluoromethyl)hept-2-enoic acid

5,5,6,6,7,7,7-heptafluoro-4,4-bis(trifluoromethyl)hept-2-enoic acid (PubChem CID 2774852) has the molecular formula C9H3F13O2 and a molecular weight of 390.10 g/mol. Its IUPAC name is 5,5,6,6,7,7,7-heptafluoro-4,4-bis(trifluoromethyl)hept-2-enoic acid.

Molecular Properties

Compound Name5,5,6,6,7,7,7-heptafluoro-4,4-bis(trifluoromethyl)hept-2-enoic acid
PubChem CID2774852
Molecular FormulaC9H3F13O2
Molecular Weight390.10 g/mol
Exact Mass389.99
IUPAC Name5,5,6,6,7,7,7-heptafluoro-4,4-bis(trifluoromethyl)hept-2-enoic acid
SMILESO=C(O)C=CC(C(F)(F)F)(C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C9H3F13O2/c10-5(11,6(12,13)9(20,21)22)4(7(14,15)16,8(17,18)19)2-1-3(23)24/h1-2H,(H,23,24)
InChIKeyVMBSSRTXPFBWQQ-UHFFFAOYSA-N
XLogP4.57
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.10
LogP ≤ 54.57
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

(2E)-4,4,5,5,6,6,7,7,8,8,8-Undecafluorooct-2-enoic acid
CID 101567675
trans-3-(Perfluorobutyl)propenoic acid
CID 165362589
CID 2775054
CID 2775054
4,4,5,5,6,6,7,7,8,8,9,9,9-Tridecafluoronon-2-enoic acid
CID 2776257
(E)-5,5,6,6,7,7,7-heptafluoro-4,4-bis(trifluoromethyl)hept-2-enoic Acid
CID 5708501
4,5,5,6,6,6-Hexafluoro-4-(trifluoromethyl)hex-2-enoic acid
CID 5708539
5,5,5-Trifluoro-4,4-bis(trifluoromethyl)pent-2-enoic acid
CID 53753483
3-(1,2,2,3,3,4,4,5,5-Nonafluorocyclopentyl)prop-2-enoic acid
CID 53917784
3-(1,2,2,3,3,4,4,5,5,6,6-Undecafluorocyclohexyl)prop-2-enoic acid
CID 54055049
5,5,6,7,7,7-Hexafluoro-4,4-dimethylhept-2-enoic acid
CID 54064966
5,5,6,7,7,7-Hexafluoro-4-methylhept-2-enoic acid
CID 54175321
3-(1,2,2,3-Tetrafluorocyclobutyl)prop-2-enoic acid
CID 54189083

Frequently Asked Questions

What is the IUPAC name of 5,5,6,6,7,7,7-heptafluoro-4,4-bis(trifluoromethyl)hept-2-enoic acid?
The IUPAC name of 5,5,6,6,7,7,7-heptafluoro-4,4-bis(trifluoromethyl)hept-2-enoic acid (CID 2774852) is 5,5,6,6,7,7,7-heptafluoro-4,4-bis(trifluoromethyl)hept-2-enoic acid.
What is the SMILES notation for 5,5,6,6,7,7,7-heptafluoro-4,4-bis(trifluoromethyl)hept-2-enoic acid?
The canonical SMILES for 5,5,6,6,7,7,7-heptafluoro-4,4-bis(trifluoromethyl)hept-2-enoic acid is O=C(O)C=CC(C(F)(F)F)(C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 5,5,6,6,7,7,7-heptafluoro-4,4-bis(trifluoromethyl)hept-2-enoic acid?
The InChIKey is VMBSSRTXPFBWQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H3F13O2/c10-5(11,6(12,13)9(20,21)22)4(7(14,15)16,8(17,18)19)2-1-3(23)24/h1-2H,(H,23,24).
What are the key properties of 5,5,6,6,7,7,7-heptafluoro-4,4-bis(trifluoromethyl)hept-2-enoic acid?
5,5,6,6,7,7,7-heptafluoro-4,4-bis(trifluoromethyl)hept-2-enoic acid has a molecular weight of 390.10 g/mol, XLogP of 4.57, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5,6,6,7,7,7-heptafluoro-4,4-bis(trifluoromethyl)hept-2-enoic acid is sourced from PubChem (CID 2774852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).