2,2-difluorohept-6-enoic acid

C7H10F2O2 — CID 123639574

IUPAC2,2-difluorohept-6-enoic acid
SMILESC=CCCCC(F)(F)C(=O)O
InChIInChI=1S/C7H10F2O2/c1-2-3-4-5-7(8,9)6(10)11/h2H,1,3-5H2,(H,10,11)
InChIKeyKFNGZEHJFYFTGS-UHFFFAOYSA-N
MW164.15 g/mol
LogP2.06
Rot. Bonds5

About 2,2-difluorohept-6-enoic acid

2,2-difluorohept-6-enoic acid (PubChem CID 123639574) has the molecular formula C7H10F2O2 and a molecular weight of 164.15 g/mol. Its IUPAC name is 2,2-difluorohept-6-enoic acid.

Molecular Properties

Compound Name2,2-difluorohept-6-enoic acid
PubChem CID123639574
Molecular FormulaC7H10F2O2
Molecular Weight164.15 g/mol
Exact Mass164.06
IUPAC Name2,2-difluorohept-6-enoic acid
SMILESC=CCCCC(F)(F)C(=O)O
InChIInChI=1S/C7H10F2O2/c1-2-3-4-5-7(8,9)6(10)11/h2H,1,3-5H2,(H,10,11)
InChIKeyKFNGZEHJFYFTGS-UHFFFAOYSA-N
XLogP2.06
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.15
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

6-Heptenoic acid
CID 70705
2,2-Difluoro-5-hexenoic acid
CID 11535590
3-Ethenyl-2,2-difluorohexanoic acid
CID 14088478
(E)-7,7,7-trifluorohept-5-enoic acid
CID 101133855
6,6-difluorohex-5-enoic Acid
CID 11298056
3,3-Difluorohex-5-enoic acid
CID 17803248
8,8-Difluorooct-7-enoic acid
CID 19430082
2,2,4-Trifluoro-3-oxohept-6-enoic acid
CID 53928319
11,11-Difluorooctadeca-6,9,12-trienoic acid
CID 54456257
2,3-Difluorooct-7-enoic acid
CID 87964505
6,6-Difluorohex-5-enoic acid;hydrochloride
CID 87977573
2,3-Difluorodec-9-enoic acid
CID 88046313

Frequently Asked Questions

What is the IUPAC name of 2,2-difluorohept-6-enoic acid?
The IUPAC name of 2,2-difluorohept-6-enoic acid (CID 123639574) is 2,2-difluorohept-6-enoic acid.
What is the SMILES notation for 2,2-difluorohept-6-enoic acid?
The canonical SMILES for 2,2-difluorohept-6-enoic acid is C=CCCCC(F)(F)C(=O)O.
What is the InChIKey of 2,2-difluorohept-6-enoic acid?
The InChIKey is KFNGZEHJFYFTGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10F2O2/c1-2-3-4-5-7(8,9)6(10)11/h2H,1,3-5H2,(H,10,11).
What are the key properties of 2,2-difluorohept-6-enoic acid?
2,2-difluorohept-6-enoic acid has a molecular weight of 164.15 g/mol, XLogP of 2.06, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluorohept-6-enoic acid is sourced from PubChem (CID 123639574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).