methyl 2,5,5,5-tetrafluoro-4-methylpentanoate

C7H10F4O2 — CID 152605145

IUPACmethyl 2,5,5,5-tetrafluoro-4-methylpentanoate
SMILESCOC(=O)C(F)CC(C)C(F)(F)F
InChIInChI=1S/C7H10F4O2/c1-4(7(9,10)11)3-5(8)6(12)13-2/h4-5H,3H2,1-2H3
InChIKeyYYINGDNVHCYMEO-UHFFFAOYSA-N
MW202.15 g/mol
LogP2.09
Rot. Bonds3

About methyl 2,5,5,5-tetrafluoro-4-methylpentanoate

methyl 2,5,5,5-tetrafluoro-4-methylpentanoate (PubChem CID 152605145) has the molecular formula C7H10F4O2 and a molecular weight of 202.15 g/mol. Its IUPAC name is methyl 2,5,5,5-tetrafluoro-4-methylpentanoate.

Molecular Properties

Compound Namemethyl 2,5,5,5-tetrafluoro-4-methylpentanoate
PubChem CID152605145
Molecular FormulaC7H10F4O2
Molecular Weight202.15 g/mol
Exact Mass202.06
IUPAC Namemethyl 2,5,5,5-tetrafluoro-4-methylpentanoate
SMILESCOC(=O)C(F)CC(C)C(F)(F)F
InChIInChI=1S/C7H10F4O2/c1-4(7(9,10)11)3-5(8)6(12)13-2/h4-5H,3H2,1-2H3
InChIKeyYYINGDNVHCYMEO-UHFFFAOYSA-N
XLogP2.09
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.15
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Methyl 2-methylpentanoate
CID 519890
Methyl 4-methylvalerate
CID 17008
Hexanoic acid, 4,4,5,5,6,6,6-heptafluoro-2-methyl-, methyl ester
CID 10038748
methyl (2S)-2-methylpentanoate
CID 641832
Methyl 5H-perfluoropentanoate
CID 2775462
Methyl 4-fluoro-4-methylpentanoate
CID 122367430
methyl (2R)-2-methylpentanoate
CID 7009536
Methyl 4-oxo-2-(trifluoromethyl)pentanoate
CID 5149640
1-Heptafluorobutyryloxy-2-methylpentane
CID 537610
Pentafluoropropionic acid, isohexyl ester
CID 91691470
2-Methyl-1-pentanol, pentafluoropropionate
CID 91691600
Methyl 5,5,5-trifluoropentanoate
CID 23236315

Frequently Asked Questions

What is the IUPAC name of methyl 2,5,5,5-tetrafluoro-4-methylpentanoate?
The IUPAC name of methyl 2,5,5,5-tetrafluoro-4-methylpentanoate (CID 152605145) is methyl 2,5,5,5-tetrafluoro-4-methylpentanoate.
What is the SMILES notation for methyl 2,5,5,5-tetrafluoro-4-methylpentanoate?
The canonical SMILES for methyl 2,5,5,5-tetrafluoro-4-methylpentanoate is COC(=O)C(F)CC(C)C(F)(F)F.
What is the InChIKey of methyl 2,5,5,5-tetrafluoro-4-methylpentanoate?
The InChIKey is YYINGDNVHCYMEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10F4O2/c1-4(7(9,10)11)3-5(8)6(12)13-2/h4-5H,3H2,1-2H3.
What are the key properties of methyl 2,5,5,5-tetrafluoro-4-methylpentanoate?
methyl 2,5,5,5-tetrafluoro-4-methylpentanoate has a molecular weight of 202.15 g/mol, XLogP of 2.09, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,5,5,5-tetrafluoro-4-methylpentanoate is sourced from PubChem (CID 152605145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).