(3,3,4,4,6,6-hexafluoro-2-methylhexan-2-yl) 2-methylbutanoate

C12H18F6O2 — CID 58881426

IUPAC(3,3,4,4,6,6-hexafluoro-2-methylhexan-2-yl) 2-methylbutanoate
SMILESCCC(C)C(=O)OC(C)(C)C(F)(F)C(F)(F)CC(F)F
InChIInChI=1S/C12H18F6O2/c1-5-7(2)9(19)20-10(3,4)12(17,18)11(15,16)6-8(13)14/h7-8H,5-6H2,1-4H3
InChIKeyXIPPTWNZZSSKNI-UHFFFAOYSA-N
MW308.26 g/mol
LogP4.28
Rot. Bonds7

About (3,3,4,4,6,6-hexafluoro-2-methylhexan-2-yl) 2-methylbutanoate

(3,3,4,4,6,6-hexafluoro-2-methylhexan-2-yl) 2-methylbutanoate (PubChem CID 58881426) has the molecular formula C12H18F6O2 and a molecular weight of 308.26 g/mol. Its IUPAC name is (3,3,4,4,6,6-hexafluoro-2-methylhexan-2-yl) 2-methylbutanoate.

Molecular Properties

Compound Name(3,3,4,4,6,6-hexafluoro-2-methylhexan-2-yl) 2-methylbutanoate
PubChem CID58881426
Molecular FormulaC12H18F6O2
Molecular Weight308.26 g/mol
Exact Mass308.12
IUPAC Name(3,3,4,4,6,6-hexafluoro-2-methylhexan-2-yl) 2-methylbutanoate
SMILESCCC(C)C(=O)OC(C)(C)C(F)(F)C(F)(F)CC(F)F
InChIInChI=1S/C12H18F6O2/c1-5-7(2)9(19)20-10(3,4)12(17,18)11(15,16)6-8(13)14/h7-8H,5-6H2,1-4H3
InChIKeyXIPPTWNZZSSKNI-UHFFFAOYSA-N
XLogP4.28
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.26
LogP ≤ 54.28
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 (3,3,4,4,6,6-hexafluoro-2-methylhexan-2-yl) 2-methylbutanoate?
The IUPAC name of (3,3,4,4,6,6-hexafluoro-2-methylhexan-2-yl) 2-methylbutanoate (CID 58881426) is (3,3,4,4,6,6-hexafluoro-2-methylhexan-2-yl) 2-methylbutanoate.
What is the SMILES notation for (3,3,4,4,6,6-hexafluoro-2-methylhexan-2-yl) 2-methylbutanoate?
The canonical SMILES for (3,3,4,4,6,6-hexafluoro-2-methylhexan-2-yl) 2-methylbutanoate is CCC(C)C(=O)OC(C)(C)C(F)(F)C(F)(F)CC(F)F.
What is the InChIKey of (3,3,4,4,6,6-hexafluoro-2-methylhexan-2-yl) 2-methylbutanoate?
The InChIKey is XIPPTWNZZSSKNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F6O2/c1-5-7(2)9(19)20-10(3,4)12(17,18)11(15,16)6-8(13)14/h7-8H,5-6H2,1-4H3.
What are the key properties of (3,3,4,4,6,6-hexafluoro-2-methylhexan-2-yl) 2-methylbutanoate?
(3,3,4,4,6,6-hexafluoro-2-methylhexan-2-yl) 2-methylbutanoate has a molecular weight of 308.26 g/mol, XLogP of 4.28, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3,4,4,6,6-hexafluoro-2-methylhexan-2-yl) 2-methylbutanoate is sourced from PubChem (CID 58881426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).