methyl 4-methyl-2-propan-2-yl-2-(trifluoromethyl)pentanoate

C11H19F3O2 — CID 90268343

IUPACmethyl 4-methyl-2-propan-2-yl-2-(trifluoromethyl)pentanoate
SMILESCOC(=O)C(CC(C)C)(C(C)C)C(F)(F)F
InChIInChI=1S/C11H19F3O2/c1-7(2)6-10(8(3)4,9(15)16-5)11(12,13)14/h7-8H,6H2,1-5H3
InChIKeyXRPHWPZKEYHPHR-UHFFFAOYSA-N
MW240.26 g/mol
LogP3.41
Rot. Bonds4

About methyl 4-methyl-2-propan-2-yl-2-(trifluoromethyl)pentanoate

methyl 4-methyl-2-propan-2-yl-2-(trifluoromethyl)pentanoate (PubChem CID 90268343) has the molecular formula C11H19F3O2 and a molecular weight of 240.26 g/mol. Its IUPAC name is methyl 4-methyl-2-propan-2-yl-2-(trifluoromethyl)pentanoate.

Molecular Properties

Compound Namemethyl 4-methyl-2-propan-2-yl-2-(trifluoromethyl)pentanoate
PubChem CID90268343
Molecular FormulaC11H19F3O2
Molecular Weight240.26 g/mol
Exact Mass240.13
IUPAC Namemethyl 4-methyl-2-propan-2-yl-2-(trifluoromethyl)pentanoate
SMILESCOC(=O)C(CC(C)C)(C(C)C)C(F)(F)F
InChIInChI=1S/C11H19F3O2/c1-7(2)6-10(8(3)4,9(15)16-5)11(12,13)14/h7-8H,6H2,1-5H3
InChIKeyXRPHWPZKEYHPHR-UHFFFAOYSA-N
XLogP3.41
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.26
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

methyl 2-amino-4-methyl-2-(2-methylpropyl)pentanoate
CID 114868075
methyl 2-acetyloxy-2,4-dimethylpentanoate
CID 166684864
methyl (2S)-6,6,6-trifluoro-2-hydroxy-2-(2-methylpropyl)-3-oxohexanoate
CID 168861748
5-O-tert-butyl 1-O-methyl 4-ethyl-2,4-difluoro-2-methylpentanedioate
CID 59440671
3-O-tert-butyl 1-O-methyl 2-amino-2-(2-methylpropyl)propanedioate
CID 142841026
methyl (3S)-2,2,3-trifluorobutanoate
CID 139504905
dimethyl 2-(4-methylpentyl)-2-(2-methylpropyl)propanedioate
CID 139692173
methyl 2,2-difluoro-3-hydroxy-5-methylhexanoate
CID 86663801
(2S)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentanoic acid
CID 139819668
2,2,3,3,4,4,4-heptafluorobutyl 2,4-dimethyl-2-propan-2-ylpentanoate
CID 88580459
dimethyl 2,2-di(propan-2-yl)propanedioate
CID 22899345
methyl 2-acetamido-2,4-dimethylpentanoate
CID 24978228

Frequently Asked Questions

What is the IUPAC name of methyl 4-methyl-2-propan-2-yl-2-(trifluoromethyl)pentanoate?
The IUPAC name of methyl 4-methyl-2-propan-2-yl-2-(trifluoromethyl)pentanoate (CID 90268343) is methyl 4-methyl-2-propan-2-yl-2-(trifluoromethyl)pentanoate.
What is the SMILES notation for methyl 4-methyl-2-propan-2-yl-2-(trifluoromethyl)pentanoate?
The canonical SMILES for methyl 4-methyl-2-propan-2-yl-2-(trifluoromethyl)pentanoate is COC(=O)C(CC(C)C)(C(C)C)C(F)(F)F.
What is the InChIKey of methyl 4-methyl-2-propan-2-yl-2-(trifluoromethyl)pentanoate?
The InChIKey is XRPHWPZKEYHPHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19F3O2/c1-7(2)6-10(8(3)4,9(15)16-5)11(12,13)14/h7-8H,6H2,1-5H3.
What are the key properties of methyl 4-methyl-2-propan-2-yl-2-(trifluoromethyl)pentanoate?
methyl 4-methyl-2-propan-2-yl-2-(trifluoromethyl)pentanoate has a molecular weight of 240.26 g/mol, XLogP of 3.41, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methyl-2-propan-2-yl-2-(trifluoromethyl)pentanoate is sourced from PubChem (CID 90268343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).