2-fluoro-2-(2,4,4-trimethylcyclohexylidene)acetic acid

C11H17FO2 — CID 81321400

IUPAC2-fluoro-2-(2,4,4-trimethylcyclohexylidene)acetic acid
SMILESCC1CC(C)(C)CCC1=C(F)C(=O)O
InChIInChI=1S/C11H17FO2/c1-7-6-11(2,3)5-4-8(7)9(12)10(13)14/h7H,4-6H2,1-3H3,(H,13,14)
InChIKeyMRPVMXGUWPAFMW-UHFFFAOYSA-N
MW200.25 g/mol
LogP3.14
Rot. Bonds1

About 2-fluoro-2-(2,4,4-trimethylcyclohexylidene)acetic acid

2-fluoro-2-(2,4,4-trimethylcyclohexylidene)acetic acid (PubChem CID 81321400) has the molecular formula C11H17FO2 and a molecular weight of 200.25 g/mol. Its IUPAC name is 2-fluoro-2-(2,4,4-trimethylcyclohexylidene)acetic acid.

Molecular Properties

Compound Name2-fluoro-2-(2,4,4-trimethylcyclohexylidene)acetic acid
PubChem CID81321400
Molecular FormulaC11H17FO2
Molecular Weight200.25 g/mol
Exact Mass200.12
IUPAC Name2-fluoro-2-(2,4,4-trimethylcyclohexylidene)acetic acid
SMILESCC1CC(C)(C)CCC1=C(F)C(=O)O
InChIInChI=1S/C11H17FO2/c1-7-6-11(2,3)5-4-8(7)9(12)10(13)14/h7H,4-6H2,1-3H3,(H,13,14)
InChIKeyMRPVMXGUWPAFMW-UHFFFAOYSA-N
XLogP3.14
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.25
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 2-fluoro-2-(2,4,4-trimethylcyclohexylidene)acetic acid?
The IUPAC name of 2-fluoro-2-(2,4,4-trimethylcyclohexylidene)acetic acid (CID 81321400) is 2-fluoro-2-(2,4,4-trimethylcyclohexylidene)acetic acid.
What is the SMILES notation for 2-fluoro-2-(2,4,4-trimethylcyclohexylidene)acetic acid?
The canonical SMILES for 2-fluoro-2-(2,4,4-trimethylcyclohexylidene)acetic acid is CC1CC(C)(C)CCC1=C(F)C(=O)O.
What is the InChIKey of 2-fluoro-2-(2,4,4-trimethylcyclohexylidene)acetic acid?
The InChIKey is MRPVMXGUWPAFMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17FO2/c1-7-6-11(2,3)5-4-8(7)9(12)10(13)14/h7H,4-6H2,1-3H3,(H,13,14).
What are the key properties of 2-fluoro-2-(2,4,4-trimethylcyclohexylidene)acetic acid?
2-fluoro-2-(2,4,4-trimethylcyclohexylidene)acetic acid has a molecular weight of 200.25 g/mol, XLogP of 3.14, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-2-(2,4,4-trimethylcyclohexylidene)acetic acid is sourced from PubChem (CID 81321400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).