3,4,4,5,5,6,6,7,7,7-decafluorohept-2-enoic acid

C7H2F10O2 — CID 91118314

IUPAC3,4,4,5,5,6,6,7,7,7-decafluorohept-2-enoic acid
SMILESO=C(O)C=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C7H2F10O2/c8-2(1-3(18)19)4(9,10)5(11,12)6(13,14)7(15,16)17/h1H,(H,18,19)
InChIKeyVLQRWBZMXZAWNQ-UHFFFAOYSA-N
MW308.07 g/mol
LogP3.39
Rot. Bonds4

About 3,4,4,5,5,6,6,7,7,7-decafluorohept-2-enoic acid

3,4,4,5,5,6,6,7,7,7-decafluorohept-2-enoic acid (PubChem CID 91118314) has the molecular formula C7H2F10O2 and a molecular weight of 308.07 g/mol. Its IUPAC name is 3,4,4,5,5,6,6,7,7,7-decafluorohept-2-enoic acid.

Molecular Properties

Compound Name3,4,4,5,5,6,6,7,7,7-decafluorohept-2-enoic acid
PubChem CID91118314
Molecular FormulaC7H2F10O2
Molecular Weight308.07 g/mol
Exact Mass307.99
IUPAC Name3,4,4,5,5,6,6,7,7,7-decafluorohept-2-enoic acid
SMILESO=C(O)C=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C7H2F10O2/c8-2(1-3(18)19)4(9,10)5(11,12)6(13,14)7(15,16)17/h1H,(H,18,19)
InChIKeyVLQRWBZMXZAWNQ-UHFFFAOYSA-N
XLogP3.39
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.07
LogP ≤ 53.39
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

(Z)-3,4,4,5,5,6,6,7,7,9,10,10,11,11,12,12,12-heptadecafluoro-8,9-dihydroxydodec-2-enoic acid
CID 172915004
(Z)-3,4,4,5,5,6,6,7,7-nonafluoro-7-[3-fluoro-3-(1,1,2,2,3,3,3-heptafluoropropyl)oxiran-2-yl]hept-2-enoic acid
CID 172915002
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,16-hentriacontafluoro(1,2-13C2)hexadecanoic acid
CID 165363579
1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-icosafluorodec-1-ene;prop-2-enoic acid
CID 175128551
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoic acid;hydrochloride
CID 162574221
azane;bis(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoic acid)
CID 175748191
chromium;2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoic acid
CID 170845067
CID 87771874
CID 87771874
chromium;2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoic acid
CID 87460602
methanol;2,2,3,3,4,4,5,5,5-nonafluoropentanoic acid
CID 175541225
silver;2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoic acid
CID 142472251
CID 87197616
CID 87197616

Frequently Asked Questions

What is the IUPAC name of 3,4,4,5,5,6,6,7,7,7-decafluorohept-2-enoic acid?
The IUPAC name of 3,4,4,5,5,6,6,7,7,7-decafluorohept-2-enoic acid (CID 91118314) is 3,4,4,5,5,6,6,7,7,7-decafluorohept-2-enoic acid.
What is the SMILES notation for 3,4,4,5,5,6,6,7,7,7-decafluorohept-2-enoic acid?
The canonical SMILES for 3,4,4,5,5,6,6,7,7,7-decafluorohept-2-enoic acid is O=C(O)C=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 3,4,4,5,5,6,6,7,7,7-decafluorohept-2-enoic acid?
The InChIKey is VLQRWBZMXZAWNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H2F10O2/c8-2(1-3(18)19)4(9,10)5(11,12)6(13,14)7(15,16)17/h1H,(H,18,19).
What are the key properties of 3,4,4,5,5,6,6,7,7,7-decafluorohept-2-enoic acid?
3,4,4,5,5,6,6,7,7,7-decafluorohept-2-enoic acid has a molecular weight of 308.07 g/mol, XLogP of 3.39, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,4,5,5,6,6,7,7,7-decafluorohept-2-enoic acid is sourced from PubChem (CID 91118314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).