3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-hexadecafluorodecyl 2-heptylundecanoate

C28H40F16O2 — CID 139714172

IUPAC3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-hexadecafluorodecyl 2-heptylundecanoate
SMILESCCCCCCCCCC(CCCCCCC)C(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C28H40F16O2/c1-3-5-7-9-10-12-14-16-19(15-13-11-8-6-4-2)20(45)46-18-17-22(31,32)24(35,36)26(39,40)28(43,44)27(41,42)25(37,38)23(33,34)21(29)30/h19,21H,3-18H2,1-2H3
InChIKeyULLCSWFYWWVDSZ-UHFFFAOYSA-N
MW712.59 g/mol
LogP11.75
Rot. Bonds25

About 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-hexadecafluorodecyl 2-heptylundecanoate

3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-hexadecafluorodecyl 2-heptylundecanoate (PubChem CID 139714172) has the molecular formula C28H40F16O2 and a molecular weight of 712.59 g/mol. Its IUPAC name is 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-hexadecafluorodecyl 2-heptylundecanoate.

Molecular Properties

Compound Name3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-hexadecafluorodecyl 2-heptylundecanoate
PubChem CID139714172
Molecular FormulaC28H40F16O2
Molecular Weight712.59 g/mol
Exact Mass712.28
IUPAC Name3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-hexadecafluorodecyl 2-heptylundecanoate
SMILESCCCCCCCCCC(CCCCCCC)C(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C28H40F16O2/c1-3-5-7-9-10-12-14-16-19(15-13-11-8-6-4-2)20(45)46-18-17-22(31,32)24(35,36)26(39,40)28(43,44)27(41,42)25(37,38)23(33,34)21(29)30/h19,21H,3-18H2,1-2H3
InChIKeyULLCSWFYWWVDSZ-UHFFFAOYSA-N
XLogP11.75
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds25
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.59
LogP ≤ 511.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-hexadecafluorodecyl 2-heptylundecanoate 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

2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl 2-heptylundecanoate
CID 139714182
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-hexadecafluorodecyl (Z)-octadec-9-enoate
CID 139714175
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononyl heptanoate
CID 19776006
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononyl octanoate
CID 19775989
decyl 2-octyltetradecanoate
CID 87368194
tridecyl 2-hexadecylicosanoate
CID 159510432
decyl 2-hexylpentadecanoate
CID 175318740
undecyl 2-heptyltridecanoate
CID 174740301
undecyl 2-heptyldodecanoate
CID 174658610
hexadecyl 2-hexylicosanoate
CID 87088758
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluorododecane
CID 163290372
decyl 2-hexyltetradecanoate
CID 57466026

Frequently Asked Questions

What is the IUPAC name of 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-hexadecafluorodecyl 2-heptylundecanoate?
The IUPAC name of 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-hexadecafluorodecyl 2-heptylundecanoate (CID 139714172) is 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-hexadecafluorodecyl 2-heptylundecanoate.
What is the SMILES notation for 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-hexadecafluorodecyl 2-heptylundecanoate?
The canonical SMILES for 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-hexadecafluorodecyl 2-heptylundecanoate is CCCCCCCCCC(CCCCCCC)C(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F.
What is the InChIKey of 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-hexadecafluorodecyl 2-heptylundecanoate?
The InChIKey is ULLCSWFYWWVDSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40F16O2/c1-3-5-7-9-10-12-14-16-19(15-13-11-8-6-4-2)20(45)46-18-17-22(31,32)24(35,36)26(39,40)28(43,44)27(41,42)25(37,38)23(33,34)21(29)30/h19,21H,3-18H2,1-2H3.
What are the key properties of 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-hexadecafluorodecyl 2-heptylundecanoate?
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-hexadecafluorodecyl 2-heptylundecanoate has a molecular weight of 712.59 g/mol, XLogP of 11.75, 25 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-hexadecafluorodecyl 2-heptylundecanoate is sourced from PubChem (CID 139714172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).