2-(difluoromethylidene)hexanoic acid

C7H10F2O2 — CID 14489850

IUPAC2-(difluoromethylidene)hexanoic acid
SMILESCCCCC(C(=O)O)=C(F)F
InChIInChI=1S/C7H10F2O2/c1-2-3-4-5(6(8)9)7(10)11/h2-4H2,1H3,(H,10,11)
InChIKeySODNTDHRZJNGOB-UHFFFAOYSA-N
MW164.15 g/mol
LogP2.41
Rot. Bonds4

About 2-(difluoromethylidene)hexanoic acid

2-(difluoromethylidene)hexanoic acid (PubChem CID 14489850) has the molecular formula C7H10F2O2 and a molecular weight of 164.15 g/mol. Its IUPAC name is 2-(difluoromethylidene)hexanoic acid.

Molecular Properties

Compound Name2-(difluoromethylidene)hexanoic acid
PubChem CID14489850
Molecular FormulaC7H10F2O2
Molecular Weight164.15 g/mol
Exact Mass164.06
IUPAC Name2-(difluoromethylidene)hexanoic acid
SMILESCCCCC(C(=O)O)=C(F)F
InChIInChI=1S/C7H10F2O2/c1-2-3-4-5(6(8)9)7(10)11/h2-4H2,1H3,(H,10,11)
InChIKeySODNTDHRZJNGOB-UHFFFAOYSA-N
XLogP2.41
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.15
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-Butyl acrylic acid
CID 168447
Hexanoic acid, 2-ethenylidene-
CID 352129
6,6-Difluoro-5-methylhex-5-enoic acid
CID 57048281
2-(Difluoromethylidene)-4-methylpent-4-enoic acid
CID 123913066
2-(Difluoromethylidene)heptanoic acid
CID 10845039
3,3,4,4,5,5,6,6,6-Nonafluoro-2-methylidenehexanoic acid
CID 13913117
3,4,4,5,5,6,6,6-Octafluoro-2-methylidenehexanoic acid
CID 17875850
2-(Difluoromethylidene)-3,3-difluoropentanoic acid
CID 17887791
2-(Difluoromethylidene)-3,3,4,4,5,5-hexafluoroheptanoic acid
CID 17943236
2-(Difluoromethylidene)-3,3,4,4,5-pentafluorohexanoic acid
CID 17943238
3,4,4,5,6,6-Hexafluoro-2-methylidenehexanoic acid
CID 17992017
2-(Difluoromethylidene)-3,3,4,4,5,5-hexafluorooctanoic acid
CID 18369740

Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethylidene)hexanoic acid?
The IUPAC name of 2-(difluoromethylidene)hexanoic acid (CID 14489850) is 2-(difluoromethylidene)hexanoic acid.
What is the SMILES notation for 2-(difluoromethylidene)hexanoic acid?
The canonical SMILES for 2-(difluoromethylidene)hexanoic acid is CCCCC(C(=O)O)=C(F)F.
What is the InChIKey of 2-(difluoromethylidene)hexanoic acid?
The InChIKey is SODNTDHRZJNGOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10F2O2/c1-2-3-4-5(6(8)9)7(10)11/h2-4H2,1H3,(H,10,11).
What are the key properties of 2-(difluoromethylidene)hexanoic acid?
2-(difluoromethylidene)hexanoic acid has a molecular weight of 164.15 g/mol, XLogP of 2.41, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethylidene)hexanoic acid is sourced from PubChem (CID 14489850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).