(1,1,1,3,3,4,4,5,5,5-decafluoro-2-methylpentan-2-yl) 3-methylbutanoate

C11H12F10O2 — CID 19761967

IUPAC(1,1,1,3,3,4,4,5,5,5-decafluoro-2-methylpentan-2-yl) 3-methylbutanoate
SMILESCC(C)CC(=O)OC(C)(C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C11H12F10O2/c1-5(2)4-6(22)23-7(3,10(16,17)18)8(12,13)9(14,15)11(19,20)21/h5H,4H2,1-3H3
InChIKeyJBALKOOMBQEDNJ-UHFFFAOYSA-N
MW366.20 g/mol
LogP4.73
Rot. Bonds5

About (1,1,1,3,3,4,4,5,5,5-decafluoro-2-methylpentan-2-yl) 3-methylbutanoate

(1,1,1,3,3,4,4,5,5,5-decafluoro-2-methylpentan-2-yl) 3-methylbutanoate (PubChem CID 19761967) has the molecular formula C11H12F10O2 and a molecular weight of 366.20 g/mol. Its IUPAC name is (1,1,1,3,3,4,4,5,5,5-decafluoro-2-methylpentan-2-yl) 3-methylbutanoate.

Molecular Properties

Compound Name(1,1,1,3,3,4,4,5,5,5-decafluoro-2-methylpentan-2-yl) 3-methylbutanoate
PubChem CID19761967
Molecular FormulaC11H12F10O2
Molecular Weight366.20 g/mol
Exact Mass366.07
IUPAC Name(1,1,1,3,3,4,4,5,5,5-decafluoro-2-methylpentan-2-yl) 3-methylbutanoate
SMILESCC(C)CC(=O)OC(C)(C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C11H12F10O2/c1-5(2)4-6(22)23-7(3,10(16,17)18)8(12,13)9(14,15)11(19,20)21/h5H,4H2,1-3H3
InChIKeyJBALKOOMBQEDNJ-UHFFFAOYSA-N
XLogP4.73
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.20
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1,1,1,3,3,4,4,5,5,5-decafluoro-2-methylpentan-2-yl) 3-methylbutanoate?
The IUPAC name of (1,1,1,3,3,4,4,5,5,5-decafluoro-2-methylpentan-2-yl) 3-methylbutanoate (CID 19761967) is (1,1,1,3,3,4,4,5,5,5-decafluoro-2-methylpentan-2-yl) 3-methylbutanoate.
What is the SMILES notation for (1,1,1,3,3,4,4,5,5,5-decafluoro-2-methylpentan-2-yl) 3-methylbutanoate?
The canonical SMILES for (1,1,1,3,3,4,4,5,5,5-decafluoro-2-methylpentan-2-yl) 3-methylbutanoate is CC(C)CC(=O)OC(C)(C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of (1,1,1,3,3,4,4,5,5,5-decafluoro-2-methylpentan-2-yl) 3-methylbutanoate?
The InChIKey is JBALKOOMBQEDNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F10O2/c1-5(2)4-6(22)23-7(3,10(16,17)18)8(12,13)9(14,15)11(19,20)21/h5H,4H2,1-3H3.
What are the key properties of (1,1,1,3,3,4,4,5,5,5-decafluoro-2-methylpentan-2-yl) 3-methylbutanoate?
(1,1,1,3,3,4,4,5,5,5-decafluoro-2-methylpentan-2-yl) 3-methylbutanoate has a molecular weight of 366.20 g/mol, XLogP of 4.73, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1,1,3,3,4,4,5,5,5-decafluoro-2-methylpentan-2-yl) 3-methylbutanoate is sourced from PubChem (CID 19761967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).