(4,4,5,6,6,6-hexafluoro-5-methylhexyl) 2-methylpropanoate

C11H16F6O2 — CID 158401379

IUPAC(4,4,5,6,6,6-hexafluoro-5-methylhexyl) 2-methylpropanoate
SMILESCC(C)C(=O)OCCCC(F)(F)C(C)(F)C(F)(F)F
InChIInChI=1S/C11H16F6O2/c1-7(2)8(18)19-6-4-5-10(13,14)9(3,12)11(15,16)17/h7H,4-6H2,1-3H3
InChIKeyBDZOSUKKEODRJM-UHFFFAOYSA-N
MW294.24 g/mol
LogP3.89
Rot. Bonds6

About (4,4,5,6,6,6-hexafluoro-5-methylhexyl) 2-methylpropanoate

(4,4,5,6,6,6-hexafluoro-5-methylhexyl) 2-methylpropanoate (PubChem CID 158401379) has the molecular formula C11H16F6O2 and a molecular weight of 294.24 g/mol. Its IUPAC name is (4,4,5,6,6,6-hexafluoro-5-methylhexyl) 2-methylpropanoate.

Molecular Properties

Compound Name(4,4,5,6,6,6-hexafluoro-5-methylhexyl) 2-methylpropanoate
PubChem CID158401379
Molecular FormulaC11H16F6O2
Molecular Weight294.24 g/mol
Exact Mass294.11
IUPAC Name(4,4,5,6,6,6-hexafluoro-5-methylhexyl) 2-methylpropanoate
SMILESCC(C)C(=O)OCCCC(F)(F)C(C)(F)C(F)(F)F
InChIInChI=1S/C11H16F6O2/c1-7(2)8(18)19-6-4-5-10(13,14)9(3,12)11(15,16)17/h7H,4-6H2,1-3H3
InChIKeyBDZOSUKKEODRJM-UHFFFAOYSA-N
XLogP3.89
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.24
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-Methylhexyl acetate
CID 22182954
Pentafluoropropionic acid, hexyl ester
CID 526449
Trifluoroacetic acid, 4-methylpentyl ester
CID 537783
5-Methylhexyl 2-methylbutanoate
CID 18757719
2-Methyl-hexyl propanoate
CID 14933483
1-Heptafluorobutyryloxy-2-methylpentane
CID 537610
1-Trifluoroacetoxy-2-methylpentane
CID 537617
Pentafluoropropionic acid, isohexyl ester
CID 91691470
2-Methyl-1-pentanol, pentafluoropropionate
CID 91691600
2-Methyl-3-hexanol, pentafluoropropionate
CID 91692429
Hexanoic acid, 3,5,5-trimethyl-, 2,2,3,3-tetrafluoropropyl ester
CID 91693206
Hexanoic acid, 3 3,5,5-trimethyl-, 2,2,3,3,4,4,5,5-octafluoropentyl ester
CID 91693207

Frequently Asked Questions

What is the IUPAC name of (4,4,5,6,6,6-hexafluoro-5-methylhexyl) 2-methylpropanoate?
The IUPAC name of (4,4,5,6,6,6-hexafluoro-5-methylhexyl) 2-methylpropanoate (CID 158401379) is (4,4,5,6,6,6-hexafluoro-5-methylhexyl) 2-methylpropanoate.
What is the SMILES notation for (4,4,5,6,6,6-hexafluoro-5-methylhexyl) 2-methylpropanoate?
The canonical SMILES for (4,4,5,6,6,6-hexafluoro-5-methylhexyl) 2-methylpropanoate is CC(C)C(=O)OCCCC(F)(F)C(C)(F)C(F)(F)F.
What is the InChIKey of (4,4,5,6,6,6-hexafluoro-5-methylhexyl) 2-methylpropanoate?
The InChIKey is BDZOSUKKEODRJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F6O2/c1-7(2)8(18)19-6-4-5-10(13,14)9(3,12)11(15,16)17/h7H,4-6H2,1-3H3.
What are the key properties of (4,4,5,6,6,6-hexafluoro-5-methylhexyl) 2-methylpropanoate?
(4,4,5,6,6,6-hexafluoro-5-methylhexyl) 2-methylpropanoate has a molecular weight of 294.24 g/mol, XLogP of 3.89, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4,4,5,6,6,6-hexafluoro-5-methylhexyl) 2-methylpropanoate is sourced from PubChem (CID 158401379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).