3,3,5,5,6,6,7,7,9,9,10,10,10-tridecafluorodecyl 2-methylbutanoate

C15H17F13O2 — CID 59693470

IUPAC3,3,5,5,6,6,7,7,9,9,10,10,10-tridecafluorodecyl 2-methylbutanoate
SMILESCCC(C)C(=O)OCCC(F)(F)CC(F)(F)C(F)(F)C(F)(F)CC(F)(F)C(F)(F)F
InChIInChI=1S/C15H17F13O2/c1-3-8(2)9(29)30-5-4-10(16,17)6-11(18,19)14(24,25)12(20,21)7-13(22,23)15(26,27)28/h8H,3-7H2,1-2H3
InChIKeyCZXIUALWSHUJJH-UHFFFAOYSA-N
MW476.27 g/mol
LogP6.48
Rot. Bonds11

About 3,3,5,5,6,6,7,7,9,9,10,10,10-tridecafluorodecyl 2-methylbutanoate

3,3,5,5,6,6,7,7,9,9,10,10,10-tridecafluorodecyl 2-methylbutanoate (PubChem CID 59693470) has the molecular formula C15H17F13O2 and a molecular weight of 476.27 g/mol. Its IUPAC name is 3,3,5,5,6,6,7,7,9,9,10,10,10-tridecafluorodecyl 2-methylbutanoate.

Molecular Properties

Compound Name3,3,5,5,6,6,7,7,9,9,10,10,10-tridecafluorodecyl 2-methylbutanoate
PubChem CID59693470
Molecular FormulaC15H17F13O2
Molecular Weight476.27 g/mol
Exact Mass476.10
IUPAC Name3,3,5,5,6,6,7,7,9,9,10,10,10-tridecafluorodecyl 2-methylbutanoate
SMILESCCC(C)C(=O)OCCC(F)(F)CC(F)(F)C(F)(F)C(F)(F)CC(F)(F)C(F)(F)F
InChIInChI=1S/C15H17F13O2/c1-3-8(2)9(29)30-5-4-10(16,17)6-11(18,19)14(24,25)12(20,21)7-13(22,23)15(26,27)28/h8H,3-7H2,1-2H3
InChIKeyCZXIUALWSHUJJH-UHFFFAOYSA-N
XLogP6.48
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.27
LogP ≤ 56.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3,3,5,5,6,6,7,7,9,9,10,10,10-tridecafluorodecyl 2-methylbutanoate 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

3,3,4,4,5,5,6,6,6-nonafluorohexyl 2-methylbutanoate
CID 20727687
2,2,3,3,5,5,6,6,7,7,9,9,9-tridecafluorononyl 2-methylbutanoate
CID 59693473
6,6,7,7,8,8,9,9,10,10,11,11,11-tridecafluoroundecyl 2-methylbutanoate
CID 21020702
propyl (2R)-2-methylbutanoate
CID 86306230
6,6,7,7,8,8-hexafluorooctyl 2-methylbutanoate
CID 20727697
3,3,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluorodecyl 2-methylprop-2-enoate
CID 122657835
1,1,1,2,3,3,3-heptafluoropropan-2-yl 2-methylbutanoate
CID 153303704
3,3,4,4,5,5,6,6,6-nonafluorohexyl 2-methylpropanoate
CID 88853269
2-[2,2-difluoro-2-(fluoromethoxy)ethoxy]ethyl 2-methylbutanoate
CID 168734514
3,3,4,4,5,5,6,6,7,7,8,8,9,9,11,11,12,12,12-nonadecafluorododecyl 2-methylprop-2-enoate
CID 122657841
2-[2,3,3,3-tetrafluoro-2-(fluoromethoxy)propanoyl]oxyethyl 2-methylbutanoate
CID 168734523
[3-oxo-3-(2,2,2-trifluoroethoxy)propyl] 2-methylbutanoate
CID 59360578

Frequently Asked Questions

What is the IUPAC name of 3,3,5,5,6,6,7,7,9,9,10,10,10-tridecafluorodecyl 2-methylbutanoate?
The IUPAC name of 3,3,5,5,6,6,7,7,9,9,10,10,10-tridecafluorodecyl 2-methylbutanoate (CID 59693470) is 3,3,5,5,6,6,7,7,9,9,10,10,10-tridecafluorodecyl 2-methylbutanoate.
What is the SMILES notation for 3,3,5,5,6,6,7,7,9,9,10,10,10-tridecafluorodecyl 2-methylbutanoate?
The canonical SMILES for 3,3,5,5,6,6,7,7,9,9,10,10,10-tridecafluorodecyl 2-methylbutanoate is CCC(C)C(=O)OCCC(F)(F)CC(F)(F)C(F)(F)C(F)(F)CC(F)(F)C(F)(F)F.
What is the InChIKey of 3,3,5,5,6,6,7,7,9,9,10,10,10-tridecafluorodecyl 2-methylbutanoate?
The InChIKey is CZXIUALWSHUJJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F13O2/c1-3-8(2)9(29)30-5-4-10(16,17)6-11(18,19)14(24,25)12(20,21)7-13(22,23)15(26,27)28/h8H,3-7H2,1-2H3.
What are the key properties of 3,3,5,5,6,6,7,7,9,9,10,10,10-tridecafluorodecyl 2-methylbutanoate?
3,3,5,5,6,6,7,7,9,9,10,10,10-tridecafluorodecyl 2-methylbutanoate has a molecular weight of 476.27 g/mol, XLogP of 6.48, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,5,5,6,6,7,7,9,9,10,10,10-tridecafluorodecyl 2-methylbutanoate is sourced from PubChem (CID 59693470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).