dihexyl 2,2-difluoropropanedioate

C15H26F2O4 — CID 154336764

IUPACdihexyl 2,2-difluoropropanedioate
SMILESCCCCCCOC(=O)C(F)(F)C(=O)OCCCCCC
InChIInChI=1S/C15H26F2O4/c1-3-5-7-9-11-20-13(18)15(16,17)14(19)21-12-10-8-6-4-2/h3-12H2,1-2H3
InChIKeyCFZYACYKBFTZKL-UHFFFAOYSA-N
MW308.36 g/mol
LogP3.87
Rot. Bonds12

About dihexyl 2,2-difluoropropanedioate

dihexyl 2,2-difluoropropanedioate (PubChem CID 154336764) has the molecular formula C15H26F2O4 and a molecular weight of 308.36 g/mol. Its IUPAC name is dihexyl 2,2-difluoropropanedioate.

Molecular Properties

Compound Namedihexyl 2,2-difluoropropanedioate
PubChem CID154336764
Molecular FormulaC15H26F2O4
Molecular Weight308.36 g/mol
Exact Mass308.18
IUPAC Namedihexyl 2,2-difluoropropanedioate
SMILESCCCCCCOC(=O)C(F)(F)C(=O)OCCCCCC
InChIInChI=1S/C15H26F2O4/c1-3-5-7-9-11-20-13(18)15(16,17)14(19)21-12-10-8-6-4-2/h3-12H2,1-2H3
InChIKeyCFZYACYKBFTZKL-UHFFFAOYSA-N
XLogP3.87
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.36
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze dihexyl 2,2-difluoropropanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tricosyl 2,2,2-trifluoroacetate
CID 14574257
tetracosyl 2,2,2-trifluoroacetate
CID 91692950
octyl 2,2,2-trifluoroacetate
CID 520219
sodium;dodecyl 2,2,2-trifluoroacetate;hydride
CID 175457015
decyl 2,2,3,3,3-pentafluoropropanoate
CID 536957
hexyl 2,2-difluoro-2-methylsulfanylacetate
CID 12070549
hexyl 2,3,3-trifluoro-2-hydroxypropanoate
CID 54537102
1-O-octyl 3-O-undecyl 2,2-dimethylpropanedioate
CID 91714605
1-O-nonyl 3-O-tetradecyl 2,2-dimethylpropanedioate
CID 91714620
1-O-heptadecyl 3-O-undecyl 2,2-dimethylpropanedioate
CID 91714586
1-O-pentadecyl 3-O-pentyl 2,2-dimethylpropanedioate
CID 91733314
dioctyl 2,2,3,3-tetramethylbutanedioate
CID 169094094

Frequently Asked Questions

What is the IUPAC name of dihexyl 2,2-difluoropropanedioate?
The IUPAC name of dihexyl 2,2-difluoropropanedioate (CID 154336764) is dihexyl 2,2-difluoropropanedioate.
What is the SMILES notation for dihexyl 2,2-difluoropropanedioate?
The canonical SMILES for dihexyl 2,2-difluoropropanedioate is CCCCCCOC(=O)C(F)(F)C(=O)OCCCCCC.
What is the InChIKey of dihexyl 2,2-difluoropropanedioate?
The InChIKey is CFZYACYKBFTZKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26F2O4/c1-3-5-7-9-11-20-13(18)15(16,17)14(19)21-12-10-8-6-4-2/h3-12H2,1-2H3.
What are the key properties of dihexyl 2,2-difluoropropanedioate?
dihexyl 2,2-difluoropropanedioate has a molecular weight of 308.36 g/mol, XLogP of 3.87, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dihexyl 2,2-difluoropropanedioate is sourced from PubChem (CID 154336764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).