2-(difluoromethylidene)heptanoic acid

C8H12F2O2 — CID 10845039

IUPAC2-(difluoromethylidene)heptanoic acid
SMILESCCCCCC(C(=O)O)=C(F)F
InChIInChI=1S/C8H12F2O2/c1-2-3-4-5-6(7(9)10)8(11)12/h2-5H2,1H3,(H,11,12)
InChIKeyANRXNHWFUZESJM-UHFFFAOYSA-N
MW178.18 g/mol
LogP2.80
Rot. Bonds5

About 2-(difluoromethylidene)heptanoic acid

2-(difluoromethylidene)heptanoic acid (PubChem CID 10845039) has the molecular formula C8H12F2O2 and a molecular weight of 178.18 g/mol. Its IUPAC name is 2-(difluoromethylidene)heptanoic acid.

Molecular Properties

Compound Name2-(difluoromethylidene)heptanoic acid
PubChem CID10845039
Molecular FormulaC8H12F2O2
Molecular Weight178.18 g/mol
Exact Mass178.08
IUPAC Name2-(difluoromethylidene)heptanoic acid
SMILESCCCCCC(C(=O)O)=C(F)F
InChIInChI=1S/C8H12F2O2/c1-2-3-4-5-6(7(9)10)8(11)12/h2-5H2,1H3,(H,11,12)
InChIKeyANRXNHWFUZESJM-UHFFFAOYSA-N
XLogP2.80
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.18
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethylidene)heptanoic acid?
The IUPAC name of 2-(difluoromethylidene)heptanoic acid (CID 10845039) is 2-(difluoromethylidene)heptanoic acid.
What is the SMILES notation for 2-(difluoromethylidene)heptanoic acid?
The canonical SMILES for 2-(difluoromethylidene)heptanoic acid is CCCCCC(C(=O)O)=C(F)F.
What is the InChIKey of 2-(difluoromethylidene)heptanoic acid?
The InChIKey is ANRXNHWFUZESJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F2O2/c1-2-3-4-5-6(7(9)10)8(11)12/h2-5H2,1H3,(H,11,12).
What are the key properties of 2-(difluoromethylidene)heptanoic acid?
2-(difluoromethylidene)heptanoic acid has a molecular weight of 178.18 g/mol, XLogP of 2.80, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethylidene)heptanoic acid is sourced from PubChem (CID 10845039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).