2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,12,12,12-docosafluoro-11-methyldodecyl)oxirane

C15H8F22O — CID 18702710

IUPAC2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,12,12,12-docosafluoro-11-methyldodecyl)oxirane
SMILESCC(F)(C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CC1CO1
InChIInChI=1S/C15H8F22O/c1-5(16,15(35,36)37)7(19,20)9(23,24)11(27,28)13(31,32)14(33,34)12(29,30)10(25,26)8(21,22)6(17,18)2-4-3-38-4/h4H,2-3H2,1H3
InChIKeyHHSRALSBGWJOIB-UHFFFAOYSA-N
MW622.18 g/mol
LogP7.78
Rot. Bonds11

About 2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,12,12,12-docosafluoro-11-methyldodecyl)oxirane

2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,12,12,12-docosafluoro-11-methyldodecyl)oxirane (PubChem CID 18702710) has the molecular formula C15H8F22O and a molecular weight of 622.18 g/mol. Its IUPAC name is 2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,12,12,12-docosafluoro-11-methyldodecyl)oxirane.

Molecular Properties

Compound Name2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,12,12,12-docosafluoro-11-methyldodecyl)oxirane
PubChem CID18702710
Molecular FormulaC15H8F22O
Molecular Weight622.18 g/mol
Exact Mass622.02
IUPAC Name2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,12,12,12-docosafluoro-11-methyldodecyl)oxirane
SMILESCC(F)(C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CC1CO1
InChIInChI=1S/C15H8F22O/c1-5(16,15(35,36)37)7(19,20)9(23,24)11(27,28)13(31,32)14(33,34)12(29,30)10(25,26)8(21,22)6(17,18)2-4-3-38-4/h4H,2-3H2,1H3
InChIKeyHHSRALSBGWJOIB-UHFFFAOYSA-N
XLogP7.78
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.18
LogP ≤ 57.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,12,12,12-docosafluoro-11-methyldodecyl)oxirane 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

2-[2,2,3,3,4,5,5,5-Octafluoro-4-(trifluoromethyl)pentyl]oxirane
CID 2776200
(2,2,3,3,4,4,5,5,6,6,7,7,8,9,9,9-Hexadecafluoro-8-(trifluoromethyl)nonyl)oxirane
CID 2776238
2-[2,2,3,3,4,4,5,5,6,7,7,7-Dodecafluoro-6-(trifluoromethyl)heptyl]oxirane
CID 2776230
(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,11,11,11-Icosafluoro-10-(trifluoromethyl)undecyl)oxirane
CID 4438230
[2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,13,13,13-Tetracosafluoro-12-(trifluoromethyl)tridecyl]oxirane
CID 5743510
Perfluorohexylethyl dimethylbutyl ether
CID 10874009
(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,15,15,15-Octacosafluoro-14-(trifluoromethyl)pentadecyl)oxirane
CID 103864
[2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,17,17,17-Dotriacontafluoro-16-(trifluoromethyl)heptadecyl]oxirane
CID 5743511
(Perfluoro-n-octyl)methyl oxirane
CID 85561887
2-(2,2,3,3,4,5,5,5-Octafluoro-4-methylpentyl)oxirane
CID 18318782
1,1,1,2,2,3,3,4,4,5,5,6,6-Tridecafluoro-7-(2-methylpentan-2-yloxy)octane
CID 18377165
2-(2,2,3,3,4,4,5,6,6,6-Decafluoro-5-methylhexyl)oxirane
CID 18702670

Frequently Asked Questions

What is the IUPAC name of 2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,12,12,12-docosafluoro-11-methyldodecyl)oxirane?
The IUPAC name of 2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,12,12,12-docosafluoro-11-methyldodecyl)oxirane (CID 18702710) is 2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,12,12,12-docosafluoro-11-methyldodecyl)oxirane.
What is the SMILES notation for 2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,12,12,12-docosafluoro-11-methyldodecyl)oxirane?
The canonical SMILES for 2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,12,12,12-docosafluoro-11-methyldodecyl)oxirane is CC(F)(C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CC1CO1.
What is the InChIKey of 2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,12,12,12-docosafluoro-11-methyldodecyl)oxirane?
The InChIKey is HHSRALSBGWJOIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8F22O/c1-5(16,15(35,36)37)7(19,20)9(23,24)11(27,28)13(31,32)14(33,34)12(29,30)10(25,26)8(21,22)6(17,18)2-4-3-38-4/h4H,2-3H2,1H3.
What are the key properties of 2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,12,12,12-docosafluoro-11-methyldodecyl)oxirane?
2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,12,12,12-docosafluoro-11-methyldodecyl)oxirane has a molecular weight of 622.18 g/mol, XLogP of 7.78, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,12,12,12-docosafluoro-11-methyldodecyl)oxirane is sourced from PubChem (CID 18702710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).