2-ethyl-4-(2,2,3,3,4,4,4-heptafluorobutoxycarbonyl)-2,4-dimethylhexanoic acid

C15H21F7O4 — CID 59002515

IUPAC2-ethyl-4-(2,2,3,3,4,4,4-heptafluorobutoxycarbonyl)-2,4-dimethylhexanoic acid
SMILESCCC(C)(CC(C)(CC)C(=O)OCC(F)(F)C(F)(F)C(F)(F)F)C(=O)O
InChIInChI=1S/C15H21F7O4/c1-5-11(3,9(23)24)7-12(4,6-2)10(25)26-8-13(16,17)14(18,19)15(20,21)22/h5-8H2,1-4H3,(H,23,24)
InChIKeyWLEWCSIVXTYNDQ-UHFFFAOYSA-N
MW398.32 g/mol
LogP4.67
Rot. Bonds9

About 2-ethyl-4-(2,2,3,3,4,4,4-heptafluorobutoxycarbonyl)-2,4-dimethylhexanoic acid

2-ethyl-4-(2,2,3,3,4,4,4-heptafluorobutoxycarbonyl)-2,4-dimethylhexanoic acid (PubChem CID 59002515) has the molecular formula C15H21F7O4 and a molecular weight of 398.32 g/mol. Its IUPAC name is 2-ethyl-4-(2,2,3,3,4,4,4-heptafluorobutoxycarbonyl)-2,4-dimethylhexanoic acid.

Molecular Properties

Compound Name2-ethyl-4-(2,2,3,3,4,4,4-heptafluorobutoxycarbonyl)-2,4-dimethylhexanoic acid
PubChem CID59002515
Molecular FormulaC15H21F7O4
Molecular Weight398.32 g/mol
Exact Mass398.13
IUPAC Name2-ethyl-4-(2,2,3,3,4,4,4-heptafluorobutoxycarbonyl)-2,4-dimethylhexanoic acid
SMILESCCC(C)(CC(C)(CC)C(=O)OCC(F)(F)C(F)(F)C(F)(F)F)C(=O)O
InChIInChI=1S/C15H21F7O4/c1-5-11(3,9(23)24)7-12(4,6-2)10(25)26-8-13(16,17)14(18,19)15(20,21)22/h5-8H2,1-4H3,(H,23,24)
InChIKeyWLEWCSIVXTYNDQ-UHFFFAOYSA-N
XLogP4.67
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.32
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-ethyl-4-(2,2,3,3,4,4,4-heptafluorobutoxycarbonyl)-2,4-dimethylhexanoic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4-(2,2,3,3,4,4,4-heptafluorobutoxycarbonyl)-2,4-dimethylhexanoic acid?
The IUPAC name of 2-ethyl-4-(2,2,3,3,4,4,4-heptafluorobutoxycarbonyl)-2,4-dimethylhexanoic acid (CID 59002515) is 2-ethyl-4-(2,2,3,3,4,4,4-heptafluorobutoxycarbonyl)-2,4-dimethylhexanoic acid.
What is the SMILES notation for 2-ethyl-4-(2,2,3,3,4,4,4-heptafluorobutoxycarbonyl)-2,4-dimethylhexanoic acid?
The canonical SMILES for 2-ethyl-4-(2,2,3,3,4,4,4-heptafluorobutoxycarbonyl)-2,4-dimethylhexanoic acid is CCC(C)(CC(C)(CC)C(=O)OCC(F)(F)C(F)(F)C(F)(F)F)C(=O)O.
What is the InChIKey of 2-ethyl-4-(2,2,3,3,4,4,4-heptafluorobutoxycarbonyl)-2,4-dimethylhexanoic acid?
The InChIKey is WLEWCSIVXTYNDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F7O4/c1-5-11(3,9(23)24)7-12(4,6-2)10(25)26-8-13(16,17)14(18,19)15(20,21)22/h5-8H2,1-4H3,(H,23,24).
What are the key properties of 2-ethyl-4-(2,2,3,3,4,4,4-heptafluorobutoxycarbonyl)-2,4-dimethylhexanoic acid?
2-ethyl-4-(2,2,3,3,4,4,4-heptafluorobutoxycarbonyl)-2,4-dimethylhexanoic acid has a molecular weight of 398.32 g/mol, XLogP of 4.67, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-(2,2,3,3,4,4,4-heptafluorobutoxycarbonyl)-2,4-dimethylhexanoic acid is sourced from PubChem (CID 59002515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).