3-cyclopentyl-4,4,4-trifluoro-2-methylbut-2-enoic acid

C10H13F3O2 — CID 68982993

IUPAC3-cyclopentyl-4,4,4-trifluoro-2-methylbut-2-enoic acid
SMILESCC(C(=O)O)=C(C1CCCC1)C(F)(F)F
InChIInChI=1S/C10H13F3O2/c1-6(9(14)15)8(10(11,12)13)7-4-2-3-5-7/h7H,2-5H2,1H3,(H,14,15)
InChIKeyCUJNCHLRPWAIRO-UHFFFAOYSA-N
MW222.21 g/mol
LogP3.14
Rot. Bonds2

About 3-cyclopentyl-4,4,4-trifluoro-2-methylbut-2-enoic acid

3-cyclopentyl-4,4,4-trifluoro-2-methylbut-2-enoic acid (PubChem CID 68982993) has the molecular formula C10H13F3O2 and a molecular weight of 222.21 g/mol. Its IUPAC name is 3-cyclopentyl-4,4,4-trifluoro-2-methylbut-2-enoic acid.

Molecular Properties

Compound Name3-cyclopentyl-4,4,4-trifluoro-2-methylbut-2-enoic acid
PubChem CID68982993
Molecular FormulaC10H13F3O2
Molecular Weight222.21 g/mol
Exact Mass222.09
IUPAC Name3-cyclopentyl-4,4,4-trifluoro-2-methylbut-2-enoic acid
SMILESCC(C(=O)O)=C(C1CCCC1)C(F)(F)F
InChIInChI=1S/C10H13F3O2/c1-6(9(14)15)8(10(11,12)13)7-4-2-3-5-7/h7H,2-5H2,1H3,(H,14,15)
InChIKeyCUJNCHLRPWAIRO-UHFFFAOYSA-N
XLogP3.14
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.21
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-cyclopentyl-4,4,4-trifluoro-2-methylbut-2-enoic acid?
The IUPAC name of 3-cyclopentyl-4,4,4-trifluoro-2-methylbut-2-enoic acid (CID 68982993) is 3-cyclopentyl-4,4,4-trifluoro-2-methylbut-2-enoic acid.
What is the SMILES notation for 3-cyclopentyl-4,4,4-trifluoro-2-methylbut-2-enoic acid?
The canonical SMILES for 3-cyclopentyl-4,4,4-trifluoro-2-methylbut-2-enoic acid is CC(C(=O)O)=C(C1CCCC1)C(F)(F)F.
What is the InChIKey of 3-cyclopentyl-4,4,4-trifluoro-2-methylbut-2-enoic acid?
The InChIKey is CUJNCHLRPWAIRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F3O2/c1-6(9(14)15)8(10(11,12)13)7-4-2-3-5-7/h7H,2-5H2,1H3,(H,14,15).
What are the key properties of 3-cyclopentyl-4,4,4-trifluoro-2-methylbut-2-enoic acid?
3-cyclopentyl-4,4,4-trifluoro-2-methylbut-2-enoic acid has a molecular weight of 222.21 g/mol, XLogP of 3.14, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopentyl-4,4,4-trifluoro-2-methylbut-2-enoic acid is sourced from PubChem (CID 68982993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).