3-cyclopentyl-3-fluoro-2-methylprop-2-enoic acid

C9H13FO2 — CID 66725890

IUPAC3-cyclopentyl-3-fluoro-2-methylprop-2-enoic acid
SMILESCC(C(=O)O)=C(F)C1CCCC1
InChIInChI=1S/C9H13FO2/c1-6(9(11)12)8(10)7-4-2-3-5-7/h7H,2-5H2,1H3,(H,11,12)
InChIKeyLIXFWRGZYMPZOM-UHFFFAOYSA-N
MW172.20 g/mol
LogP2.50
Rot. Bonds2

About 3-cyclopentyl-3-fluoro-2-methylprop-2-enoic acid

3-cyclopentyl-3-fluoro-2-methylprop-2-enoic acid (PubChem CID 66725890) has the molecular formula C9H13FO2 and a molecular weight of 172.20 g/mol. Its IUPAC name is 3-cyclopentyl-3-fluoro-2-methylprop-2-enoic acid.

Molecular Properties

Compound Name3-cyclopentyl-3-fluoro-2-methylprop-2-enoic acid
PubChem CID66725890
Molecular FormulaC9H13FO2
Molecular Weight172.20 g/mol
Exact Mass172.09
IUPAC Name3-cyclopentyl-3-fluoro-2-methylprop-2-enoic acid
SMILESCC(C(=O)O)=C(F)C1CCCC1
InChIInChI=1S/C9H13FO2/c1-6(9(11)12)8(10)7-4-2-3-5-7/h7H,2-5H2,1H3,(H,11,12)
InChIKeyLIXFWRGZYMPZOM-UHFFFAOYSA-N
XLogP2.50
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.20
LogP ≤ 52.50
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-3-fluoro-2-methylprop-2-enoic acid?
The IUPAC name of 3-cyclopentyl-3-fluoro-2-methylprop-2-enoic acid (CID 66725890) is 3-cyclopentyl-3-fluoro-2-methylprop-2-enoic acid.
What is the SMILES notation for 3-cyclopentyl-3-fluoro-2-methylprop-2-enoic acid?
The canonical SMILES for 3-cyclopentyl-3-fluoro-2-methylprop-2-enoic acid is CC(C(=O)O)=C(F)C1CCCC1.
What is the InChIKey of 3-cyclopentyl-3-fluoro-2-methylprop-2-enoic acid?
The InChIKey is LIXFWRGZYMPZOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13FO2/c1-6(9(11)12)8(10)7-4-2-3-5-7/h7H,2-5H2,1H3,(H,11,12).
What are the key properties of 3-cyclopentyl-3-fluoro-2-methylprop-2-enoic acid?
3-cyclopentyl-3-fluoro-2-methylprop-2-enoic acid has a molecular weight of 172.20 g/mol, XLogP of 2.50, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopentyl-3-fluoro-2-methylprop-2-enoic acid is sourced from PubChem (CID 66725890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).