2-[1-(1-fluoroethenyl)-3,3,5-trimethylcyclohexyl]acetic acid

C13H21FO2 — CID 165474234

IUPAC2-[1-(1-fluoroethenyl)-3,3,5-trimethylcyclohexyl]acetic acid
SMILESC=C(F)C1(CC(=O)O)CC(C)CC(C)(C)C1
InChIInChI=1S/C13H21FO2/c1-9-5-12(3,4)8-13(6-9,10(2)14)7-11(15)16/h9H,2,5-8H2,1,3-4H3,(H,15,16)
InChIKeyLXXRZPICXCSBRB-UHFFFAOYSA-N
MW228.31 g/mol
LogP3.78
Rot. Bonds3

About 2-[1-(1-fluoroethenyl)-3,3,5-trimethylcyclohexyl]acetic acid

2-[1-(1-fluoroethenyl)-3,3,5-trimethylcyclohexyl]acetic acid (PubChem CID 165474234) has the molecular formula C13H21FO2 and a molecular weight of 228.31 g/mol. Its IUPAC name is 2-[1-(1-fluoroethenyl)-3,3,5-trimethylcyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[1-(1-fluoroethenyl)-3,3,5-trimethylcyclohexyl]acetic acid
PubChem CID165474234
Molecular FormulaC13H21FO2
Molecular Weight228.31 g/mol
Exact Mass228.15
IUPAC Name2-[1-(1-fluoroethenyl)-3,3,5-trimethylcyclohexyl]acetic acid
SMILESC=C(F)C1(CC(=O)O)CC(C)CC(C)(C)C1
InChIInChI=1S/C13H21FO2/c1-9-5-12(3,4)8-13(6-9,10(2)14)7-11(15)16/h9H,2,5-8H2,1,3-4H3,(H,15,16)
InChIKeyLXXRZPICXCSBRB-UHFFFAOYSA-N
XLogP3.78
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 ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(1-fluoroethenyl)-3,3,5-trimethylcyclohexyl]acetic acid?
The IUPAC name of 2-[1-(1-fluoroethenyl)-3,3,5-trimethylcyclohexyl]acetic acid (CID 165474234) is 2-[1-(1-fluoroethenyl)-3,3,5-trimethylcyclohexyl]acetic acid.
What is the SMILES notation for 2-[1-(1-fluoroethenyl)-3,3,5-trimethylcyclohexyl]acetic acid?
The canonical SMILES for 2-[1-(1-fluoroethenyl)-3,3,5-trimethylcyclohexyl]acetic acid is C=C(F)C1(CC(=O)O)CC(C)CC(C)(C)C1.
What is the InChIKey of 2-[1-(1-fluoroethenyl)-3,3,5-trimethylcyclohexyl]acetic acid?
The InChIKey is LXXRZPICXCSBRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21FO2/c1-9-5-12(3,4)8-13(6-9,10(2)14)7-11(15)16/h9H,2,5-8H2,1,3-4H3,(H,15,16).
What are the key properties of 2-[1-(1-fluoroethenyl)-3,3,5-trimethylcyclohexyl]acetic acid?
2-[1-(1-fluoroethenyl)-3,3,5-trimethylcyclohexyl]acetic acid has a molecular weight of 228.31 g/mol, XLogP of 3.78, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(1-fluoroethenyl)-3,3,5-trimethylcyclohexyl]acetic acid is sourced from PubChem (CID 165474234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).