2-fluoro-2-[4-(2-methylbutan-2-yl)cyclohexylidene]acetic acid

C13H21FO2 — CID 79730002

IUPAC2-fluoro-2-[4-(2-methylbutan-2-yl)cyclohexylidene]acetic acid
SMILESCCC(C)(C)C1CCC(=C(F)C(=O)O)CC1
InChIInChI=1S/C13H21FO2/c1-4-13(2,3)10-7-5-9(6-8-10)11(14)12(15)16/h10H,4-8H2,1-3H3,(H,15,16)/b11-9-
InChIKeyWUNNGVOKSZPOBD-LUAWRHEFSA-N
MW228.31 g/mol
LogP3.92
Rot. Bonds3

About 2-fluoro-2-[4-(2-methylbutan-2-yl)cyclohexylidene]acetic acid

2-fluoro-2-[4-(2-methylbutan-2-yl)cyclohexylidene]acetic acid (PubChem CID 79730002) has the molecular formula C13H21FO2 and a molecular weight of 228.31 g/mol. Its IUPAC name is 2-fluoro-2-[4-(2-methylbutan-2-yl)cyclohexylidene]acetic acid.

Molecular Properties

Compound Name2-fluoro-2-[4-(2-methylbutan-2-yl)cyclohexylidene]acetic acid
PubChem CID79730002
Molecular FormulaC13H21FO2
Molecular Weight228.31 g/mol
Exact Mass228.15
IUPAC Name2-fluoro-2-[4-(2-methylbutan-2-yl)cyclohexylidene]acetic acid
SMILESCCC(C)(C)C1CCC(=C(F)C(=O)O)CC1
InChIInChI=1S/C13H21FO2/c1-4-13(2,3)10-7-5-9(6-8-10)11(14)12(15)16/h10H,4-8H2,1-3H3,(H,15,16)/b11-9-
InChIKeyWUNNGVOKSZPOBD-LUAWRHEFSA-N
XLogP3.92
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.31
LogP ≤ 53.92
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 2-fluoro-2-[4-(2-methylbutan-2-yl)cyclohexylidene]acetic acid?
The IUPAC name of 2-fluoro-2-[4-(2-methylbutan-2-yl)cyclohexylidene]acetic acid (CID 79730002) is 2-fluoro-2-[4-(2-methylbutan-2-yl)cyclohexylidene]acetic acid.
What is the SMILES notation for 2-fluoro-2-[4-(2-methylbutan-2-yl)cyclohexylidene]acetic acid?
The canonical SMILES for 2-fluoro-2-[4-(2-methylbutan-2-yl)cyclohexylidene]acetic acid is CCC(C)(C)C1CCC(=C(F)C(=O)O)CC1.
What is the InChIKey of 2-fluoro-2-[4-(2-methylbutan-2-yl)cyclohexylidene]acetic acid?
The InChIKey is WUNNGVOKSZPOBD-LUAWRHEFSA-N. The full InChI is InChI=1S/C13H21FO2/c1-4-13(2,3)10-7-5-9(6-8-10)11(14)12(15)16/h10H,4-8H2,1-3H3,(H,15,16)/b11-9-.
What are the key properties of 2-fluoro-2-[4-(2-methylbutan-2-yl)cyclohexylidene]acetic acid?
2-fluoro-2-[4-(2-methylbutan-2-yl)cyclohexylidene]acetic acid has a molecular weight of 228.31 g/mol, XLogP of 3.92, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-2-[4-(2-methylbutan-2-yl)cyclohexylidene]acetic acid is sourced from PubChem (CID 79730002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).