2-(difluoromethyl)hex-5-enoic acid

C7H10F2O2 — CID 13273323

IUPAC2-(difluoromethyl)hex-5-enoic acid
SMILESC=CCCC(C(=O)O)C(F)F
InChIInChI=1S/C7H10F2O2/c1-2-3-4-5(6(8)9)7(10)11/h2,5-6H,1,3-4H2,(H,10,11)
InChIKeyWTZUTMMNXPOAPW-UHFFFAOYSA-N
MW164.15 g/mol
LogP1.92
Rot. Bonds5

About 2-(difluoromethyl)hex-5-enoic acid

2-(difluoromethyl)hex-5-enoic acid (PubChem CID 13273323) has the molecular formula C7H10F2O2 and a molecular weight of 164.15 g/mol. Its IUPAC name is 2-(difluoromethyl)hex-5-enoic acid.

Molecular Properties

Compound Name2-(difluoromethyl)hex-5-enoic acid
PubChem CID13273323
Molecular FormulaC7H10F2O2
Molecular Weight164.15 g/mol
Exact Mass164.06
IUPAC Name2-(difluoromethyl)hex-5-enoic acid
SMILESC=CCCC(C(=O)O)C(F)F
InChIInChI=1S/C7H10F2O2/c1-2-3-4-5(6(8)9)7(10)11/h2,5-6H,1,3-4H2,(H,10,11)
InChIKeyWTZUTMMNXPOAPW-UHFFFAOYSA-N
XLogP1.92
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 ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethyl)hex-5-enoic acid?
The IUPAC name of 2-(difluoromethyl)hex-5-enoic acid (CID 13273323) is 2-(difluoromethyl)hex-5-enoic acid.
What is the SMILES notation for 2-(difluoromethyl)hex-5-enoic acid?
The canonical SMILES for 2-(difluoromethyl)hex-5-enoic acid is C=CCCC(C(=O)O)C(F)F.
What is the InChIKey of 2-(difluoromethyl)hex-5-enoic acid?
The InChIKey is WTZUTMMNXPOAPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10F2O2/c1-2-3-4-5(6(8)9)7(10)11/h2,5-6H,1,3-4H2,(H,10,11).
What are the key properties of 2-(difluoromethyl)hex-5-enoic acid?
2-(difluoromethyl)hex-5-enoic acid has a molecular weight of 164.15 g/mol, XLogP of 1.92, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethyl)hex-5-enoic acid is sourced from PubChem (CID 13273323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).