2,2,3,3,4,4,4-heptafluorobutyl 2,6,10-trimethylundecanoate

C18H29F7O2 — CID 91693682

IUPAC2,2,3,3,4,4,4-heptafluorobutyl 2,6,10-trimethylundecanoate
SMILESCC(C)CCCC(C)CCCC(C)C(=O)OCC(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C18H29F7O2/c1-12(2)7-5-8-13(3)9-6-10-14(4)15(26)27-11-16(19,20)17(21,22)18(23,24)25/h12-14H,5-11H2,1-4H3
InChIKeyPXQYUFMKPUSMGH-UHFFFAOYSA-N
MW410.41 g/mol
LogP6.63
Rot. Bonds12

About 2,2,3,3,4,4,4-heptafluorobutyl 2,6,10-trimethylundecanoate

2,2,3,3,4,4,4-heptafluorobutyl 2,6,10-trimethylundecanoate (PubChem CID 91693682) has the molecular formula C18H29F7O2 and a molecular weight of 410.41 g/mol. Its IUPAC name is 2,2,3,3,4,4,4-heptafluorobutyl 2,6,10-trimethylundecanoate.

Molecular Properties

Compound Name2,2,3,3,4,4,4-heptafluorobutyl 2,6,10-trimethylundecanoate
PubChem CID91693682
Molecular FormulaC18H29F7O2
Molecular Weight410.41 g/mol
Exact Mass410.21
IUPAC Name2,2,3,3,4,4,4-heptafluorobutyl 2,6,10-trimethylundecanoate
SMILESCC(C)CCCC(C)CCCC(C)C(=O)OCC(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C18H29F7O2/c1-12(2)7-5-8-13(3)9-6-10-14(4)15(26)27-11-16(19,20)17(21,22)18(23,24)25/h12-14H,5-11H2,1-4H3
InChIKeyPXQYUFMKPUSMGH-UHFFFAOYSA-N
XLogP6.63
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.41
LogP ≤ 56.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2,2,3,3,4,4,4-heptafluorobutyl 2,6,10-trimethylundecanoate 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 2,2,3,3,4,4,4-heptafluorobutyl 2,6,10-trimethylundecanoate?
The IUPAC name of 2,2,3,3,4,4,4-heptafluorobutyl 2,6,10-trimethylundecanoate (CID 91693682) is 2,2,3,3,4,4,4-heptafluorobutyl 2,6,10-trimethylundecanoate.
What is the SMILES notation for 2,2,3,3,4,4,4-heptafluorobutyl 2,6,10-trimethylundecanoate?
The canonical SMILES for 2,2,3,3,4,4,4-heptafluorobutyl 2,6,10-trimethylundecanoate is CC(C)CCCC(C)CCCC(C)C(=O)OCC(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 2,2,3,3,4,4,4-heptafluorobutyl 2,6,10-trimethylundecanoate?
The InChIKey is PXQYUFMKPUSMGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29F7O2/c1-12(2)7-5-8-13(3)9-6-10-14(4)15(26)27-11-16(19,20)17(21,22)18(23,24)25/h12-14H,5-11H2,1-4H3.
What are the key properties of 2,2,3,3,4,4,4-heptafluorobutyl 2,6,10-trimethylundecanoate?
2,2,3,3,4,4,4-heptafluorobutyl 2,6,10-trimethylundecanoate has a molecular weight of 410.41 g/mol, XLogP of 6.63, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3,4,4,4-heptafluorobutyl 2,6,10-trimethylundecanoate is sourced from PubChem (CID 91693682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).