2-cyclopentyl-5,5,5-trifluoro-2-methoxycarbonylpentanoic acid

C12H17F3O4 — CID 103974632

IUPAC2-cyclopentyl-5,5,5-trifluoro-2-methoxycarbonylpentanoic acid
SMILESCOC(=O)C(CCC(F)(F)F)(C(=O)O)C1CCCC1
InChIInChI=1S/C12H17F3O4/c1-19-10(18)11(9(16)17,6-7-12(13,14)15)8-4-2-3-5-8/h8H,2-7H2,1H3,(H,16,17)
InChIKeyHJVJKENKNAHXEJ-UHFFFAOYSA-N
MW282.26 g/mol
LogP2.76
Rot. Bonds5

About 2-cyclopentyl-5,5,5-trifluoro-2-methoxycarbonylpentanoic acid

2-cyclopentyl-5,5,5-trifluoro-2-methoxycarbonylpentanoic acid (PubChem CID 103974632) has the molecular formula C12H17F3O4 and a molecular weight of 282.26 g/mol. Its IUPAC name is 2-cyclopentyl-5,5,5-trifluoro-2-methoxycarbonylpentanoic acid.

Molecular Properties

Compound Name2-cyclopentyl-5,5,5-trifluoro-2-methoxycarbonylpentanoic acid
PubChem CID103974632
Molecular FormulaC12H17F3O4
Molecular Weight282.26 g/mol
Exact Mass282.11
IUPAC Name2-cyclopentyl-5,5,5-trifluoro-2-methoxycarbonylpentanoic acid
SMILESCOC(=O)C(CCC(F)(F)F)(C(=O)O)C1CCCC1
InChIInChI=1S/C12H17F3O4/c1-19-10(18)11(9(16)17,6-7-12(13,14)15)8-4-2-3-5-8/h8H,2-7H2,1H3,(H,16,17)
InChIKeyHJVJKENKNAHXEJ-UHFFFAOYSA-N
XLogP2.76
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.26
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-cyclopentyl-2-methoxycarbonyl-6-methylheptanoic acid
CID 103974712
2-cyclopentyl-2-methoxycarbonyl-4-(oxolan-2-yl)butanoic acid
CID 103974658
2-cyclopentyl-4-methoxy-2-methoxycarbonylpentanoic acid
CID 113383105
2-cyclopentyl-4-ethyl-2-methoxycarbonylhexanoic acid
CID 113360497
dimethyl 2-cyclopentyl-2-(3-methylbutyl)propanedioate
CID 113360294
2-cyclopentyl-3-methoxy-2-(oxan-4-ylmethyl)-3-oxopropanoic acid
CID 103974672
2-cyclohexyl-2-methoxycarbothioylbutanoic acid
CID 174349649
dimethyl 2-cyclopentyl-2-[2-(2-hydroxyethoxy)ethyl]propanedioate
CID 103973148
2-cyclopentyl-2-methoxycarbonyl-4-(1-methylpyrazol-4-yl)butanoic acid
CID 103023327
dimethyl 2-cyclopentyl-2-(2-methylpentyl)propanedioate
CID 103973134
2-cyclopentyl-3-methoxy-2-[(5-methyl-3-pyridinyl)methyl]-3-oxopropanoic acid
CID 102880108
2-cyclopentyl-2-[(2,5-dimethylpyrazol-3-yl)methyl]-3-methoxy-3-oxopropanoic acid
CID 103974708

Frequently Asked Questions

What is the IUPAC name of 2-cyclopentyl-5,5,5-trifluoro-2-methoxycarbonylpentanoic acid?
The IUPAC name of 2-cyclopentyl-5,5,5-trifluoro-2-methoxycarbonylpentanoic acid (CID 103974632) is 2-cyclopentyl-5,5,5-trifluoro-2-methoxycarbonylpentanoic acid.
What is the SMILES notation for 2-cyclopentyl-5,5,5-trifluoro-2-methoxycarbonylpentanoic acid?
The canonical SMILES for 2-cyclopentyl-5,5,5-trifluoro-2-methoxycarbonylpentanoic acid is COC(=O)C(CCC(F)(F)F)(C(=O)O)C1CCCC1.
What is the InChIKey of 2-cyclopentyl-5,5,5-trifluoro-2-methoxycarbonylpentanoic acid?
The InChIKey is HJVJKENKNAHXEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3O4/c1-19-10(18)11(9(16)17,6-7-12(13,14)15)8-4-2-3-5-8/h8H,2-7H2,1H3,(H,16,17).
What are the key properties of 2-cyclopentyl-5,5,5-trifluoro-2-methoxycarbonylpentanoic acid?
2-cyclopentyl-5,5,5-trifluoro-2-methoxycarbonylpentanoic acid has a molecular weight of 282.26 g/mol, XLogP of 2.76, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopentyl-5,5,5-trifluoro-2-methoxycarbonylpentanoic acid is sourced from PubChem (CID 103974632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).