[5,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-hexadecafluoro-2-methyl-6,6-bis(trifluoromethyl)tridecyl] 2,3,3-trimethylpentanoate

C24H26F22O2 — CID 89173369

IUPAC[5,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-hexadecafluoro-2-methyl-6,6-bis(trifluoromethyl)tridecyl] 2,3,3-trimethylpentanoate
SMILESCCC(C)(C)C(C)C(=O)OCC(C)CCC(F)C(C(F)(F)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)F
InChIInChI=1S/C24H26F22O2/c1-6-14(4,5)11(3)13(47)48-9-10(2)7-8-12(25)15(22(38,39)40,23(41,42)43)16(26,27)17(28,29)18(30,31)19(32,33)20(34,35)21(36,37)24(44,45)46/h10-12H,6-9H2,1-5H3
InChIKeyCDLUISWGWZVMFY-UHFFFAOYSA-N
MW764.43 g/mol
LogP10.84
Rot. Bonds15

About [5,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-hexadecafluoro-2-methyl-6,6-bis(trifluoromethyl)tridecyl] 2,3,3-trimethylpentanoate

[5,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-hexadecafluoro-2-methyl-6,6-bis(trifluoromethyl)tridecyl] 2,3,3-trimethylpentanoate (PubChem CID 89173369) has the molecular formula C24H26F22O2 and a molecular weight of 764.43 g/mol. Its IUPAC name is [5,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-hexadecafluoro-2-methyl-6,6-bis(trifluoromethyl)tridecyl] 2,3,3-trimethylpentanoate.

Molecular Properties

Compound Name[5,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-hexadecafluoro-2-methyl-6,6-bis(trifluoromethyl)tridecyl] 2,3,3-trimethylpentanoate
PubChem CID89173369
Molecular FormulaC24H26F22O2
Molecular Weight764.43 g/mol
Exact Mass764.16
IUPAC Name[5,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-hexadecafluoro-2-methyl-6,6-bis(trifluoromethyl)tridecyl] 2,3,3-trimethylpentanoate
SMILESCCC(C)(C)C(C)C(=O)OCC(C)CCC(F)C(C(F)(F)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)F
InChIInChI=1S/C24H26F22O2/c1-6-14(4,5)11(3)13(47)48-9-10(2)7-8-12(25)15(22(38,39)40,23(41,42)43)16(26,27)17(28,29)18(30,31)19(32,33)20(34,35)21(36,37)24(44,45)46/h10-12H,6-9H2,1-5H3
InChIKeyCDLUISWGWZVMFY-UHFFFAOYSA-N
XLogP10.84
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500764.43
LogP ≤ 510.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [5,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-hexadecafluoro-2-methyl-6,6-bis(trifluoromethyl)tridecyl] 2,3,3-trimethylpentanoate 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 [5,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-hexadecafluoro-2-methyl-6,6-bis(trifluoromethyl)tridecyl] 2,3,3-trimethylpentanoate?
The IUPAC name of [5,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-hexadecafluoro-2-methyl-6,6-bis(trifluoromethyl)tridecyl] 2,3,3-trimethylpentanoate (CID 89173369) is [5,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-hexadecafluoro-2-methyl-6,6-bis(trifluoromethyl)tridecyl] 2,3,3-trimethylpentanoate.
What is the SMILES notation for [5,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-hexadecafluoro-2-methyl-6,6-bis(trifluoromethyl)tridecyl] 2,3,3-trimethylpentanoate?
The canonical SMILES for [5,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-hexadecafluoro-2-methyl-6,6-bis(trifluoromethyl)tridecyl] 2,3,3-trimethylpentanoate is CCC(C)(C)C(C)C(=O)OCC(C)CCC(F)C(C(F)(F)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)F.
What is the InChIKey of [5,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-hexadecafluoro-2-methyl-6,6-bis(trifluoromethyl)tridecyl] 2,3,3-trimethylpentanoate?
The InChIKey is CDLUISWGWZVMFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F22O2/c1-6-14(4,5)11(3)13(47)48-9-10(2)7-8-12(25)15(22(38,39)40,23(41,42)43)16(26,27)17(28,29)18(30,31)19(32,33)20(34,35)21(36,37)24(44,45)46/h10-12H,6-9H2,1-5H3.
What are the key properties of [5,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-hexadecafluoro-2-methyl-6,6-bis(trifluoromethyl)tridecyl] 2,3,3-trimethylpentanoate?
[5,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-hexadecafluoro-2-methyl-6,6-bis(trifluoromethyl)tridecyl] 2,3,3-trimethylpentanoate has a molecular weight of 764.43 g/mol, XLogP of 10.84, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [5,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-hexadecafluoro-2-methyl-6,6-bis(trifluoromethyl)tridecyl] 2,3,3-trimethylpentanoate is sourced from PubChem (CID 89173369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).