4-methyl-2-[3-(2,2,2-trifluoroethoxy)propyl]pentanoic acid

C11H19F3O3 — CID 54962033

IUPAC4-methyl-2-[3-(2,2,2-trifluoroethoxy)propyl]pentanoic acid
SMILESCC(C)CC(CCCOCC(F)(F)F)C(=O)O
InChIInChI=1S/C11H19F3O3/c1-8(2)6-9(10(15)16)4-3-5-17-7-11(12,13)14/h8-9H,3-7H2,1-2H3,(H,15,16)
InChIKeyBRRIPIWWCBMIFU-UHFFFAOYSA-N
MW256.26 g/mol
LogP3.09
Rot. Bonds8

About 4-methyl-2-[3-(2,2,2-trifluoroethoxy)propyl]pentanoic acid

4-methyl-2-[3-(2,2,2-trifluoroethoxy)propyl]pentanoic acid (PubChem CID 54962033) has the molecular formula C11H19F3O3 and a molecular weight of 256.26 g/mol. Its IUPAC name is 4-methyl-2-[3-(2,2,2-trifluoroethoxy)propyl]pentanoic acid.

Molecular Properties

Compound Name4-methyl-2-[3-(2,2,2-trifluoroethoxy)propyl]pentanoic acid
PubChem CID54962033
Molecular FormulaC11H19F3O3
Molecular Weight256.26 g/mol
Exact Mass256.13
IUPAC Name4-methyl-2-[3-(2,2,2-trifluoroethoxy)propyl]pentanoic acid
SMILESCC(C)CC(CCCOCC(F)(F)F)C(=O)O
InChIInChI=1S/C11H19F3O3/c1-8(2)6-9(10(15)16)4-3-5-17-7-11(12,13)14/h8-9H,3-7H2,1-2H3,(H,15,16)
InChIKeyBRRIPIWWCBMIFU-UHFFFAOYSA-N
XLogP3.09
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.26
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[3-(2,2,2-trifluoroethoxy)propyl]pentanoic acid?
The IUPAC name of 4-methyl-2-[3-(2,2,2-trifluoroethoxy)propyl]pentanoic acid (CID 54962033) is 4-methyl-2-[3-(2,2,2-trifluoroethoxy)propyl]pentanoic acid.
What is the SMILES notation for 4-methyl-2-[3-(2,2,2-trifluoroethoxy)propyl]pentanoic acid?
The canonical SMILES for 4-methyl-2-[3-(2,2,2-trifluoroethoxy)propyl]pentanoic acid is CC(C)CC(CCCOCC(F)(F)F)C(=O)O.
What is the InChIKey of 4-methyl-2-[3-(2,2,2-trifluoroethoxy)propyl]pentanoic acid?
The InChIKey is BRRIPIWWCBMIFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19F3O3/c1-8(2)6-9(10(15)16)4-3-5-17-7-11(12,13)14/h8-9H,3-7H2,1-2H3,(H,15,16).
What are the key properties of 4-methyl-2-[3-(2,2,2-trifluoroethoxy)propyl]pentanoic acid?
4-methyl-2-[3-(2,2,2-trifluoroethoxy)propyl]pentanoic acid has a molecular weight of 256.26 g/mol, XLogP of 3.09, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[3-(2,2,2-trifluoroethoxy)propyl]pentanoic acid is sourced from PubChem (CID 54962033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).