4,4,4-trifluoro-3-(4-methylpentoxy)butanoic acid

C10H17F3O3 — CID 63072939

IUPAC4,4,4-trifluoro-3-(4-methylpentoxy)butanoic acid
SMILESCC(C)CCCOC(CC(=O)O)C(F)(F)F
InChIInChI=1S/C10H17F3O3/c1-7(2)4-3-5-16-8(6-9(14)15)10(11,12)13/h7-8H,3-6H2,1-2H3,(H,14,15)
InChIKeyREZWQNYHHFIAFS-UHFFFAOYSA-N
MW242.24 g/mol
LogP2.84
Rot. Bonds7

About 4,4,4-trifluoro-3-(4-methylpentoxy)butanoic acid

4,4,4-trifluoro-3-(4-methylpentoxy)butanoic acid (PubChem CID 63072939) has the molecular formula C10H17F3O3 and a molecular weight of 242.24 g/mol. Its IUPAC name is 4,4,4-trifluoro-3-(4-methylpentoxy)butanoic acid.

Molecular Properties

Compound Name4,4,4-trifluoro-3-(4-methylpentoxy)butanoic acid
PubChem CID63072939
Molecular FormulaC10H17F3O3
Molecular Weight242.24 g/mol
Exact Mass242.11
IUPAC Name4,4,4-trifluoro-3-(4-methylpentoxy)butanoic acid
SMILESCC(C)CCCOC(CC(=O)O)C(F)(F)F
InChIInChI=1S/C10H17F3O3/c1-7(2)4-3-5-16-8(6-9(14)15)10(11,12)13/h7-8H,3-6H2,1-2H3,(H,14,15)
InChIKeyREZWQNYHHFIAFS-UHFFFAOYSA-N
XLogP2.84
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.24
LogP ≤ 52.84
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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Related Compounds

4,4,4-trifluoro-3-(2-propan-2-yloxyethoxy)butanoic acid
CID 63073610
3-(2-butoxyethoxy)-4,4,4-trifluorobutanoic acid
CID 63072935
4,4,4-trifluoro-3-prop-2-enoxybutanoic acid
CID 63073757
2-hydroxy-2-(4-methylpentoxy)acetic acid
CID 91442812
4,4,4-trifluoro-3-(methoxymethyl)butanoic acid
CID 82405962
4-(4-methylpentoxy)-4-oxo-3-sulfobutanoic acid
CID 22463796
2-amino-2-methyl-4-(4-methylpentoxy)pentanoic acid
CID 64708384
2-cyclopropyl-2-(4-methylpentoxy)propanoic acid
CID 114988128
(3R)-3-(trifluoromethoxy)butanoic acid
CID 107876657
3-(trifluoromethoxy)butanoic acid
CID 87118364
2,5-dimethyl-2-(4-methylpentoxy)hexanoic acid
CID 114994396
bis(4-methylpentyl) oxalate
CID 6420411

Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-3-(4-methylpentoxy)butanoic acid?
The IUPAC name of 4,4,4-trifluoro-3-(4-methylpentoxy)butanoic acid (CID 63072939) is 4,4,4-trifluoro-3-(4-methylpentoxy)butanoic acid.
What is the SMILES notation for 4,4,4-trifluoro-3-(4-methylpentoxy)butanoic acid?
The canonical SMILES for 4,4,4-trifluoro-3-(4-methylpentoxy)butanoic acid is CC(C)CCCOC(CC(=O)O)C(F)(F)F.
What is the InChIKey of 4,4,4-trifluoro-3-(4-methylpentoxy)butanoic acid?
The InChIKey is REZWQNYHHFIAFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17F3O3/c1-7(2)4-3-5-16-8(6-9(14)15)10(11,12)13/h7-8H,3-6H2,1-2H3,(H,14,15).
What are the key properties of 4,4,4-trifluoro-3-(4-methylpentoxy)butanoic acid?
4,4,4-trifluoro-3-(4-methylpentoxy)butanoic acid has a molecular weight of 242.24 g/mol, XLogP of 2.84, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-3-(4-methylpentoxy)butanoic acid is sourced from PubChem (CID 63072939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).