3-(3,5-dimethylcyclohex-3-en-1-yl)-2-fluoro-3-hydroxypropanoic acid

C11H17FO3 — CID 103277803

IUPAC3-(3,5-dimethylcyclohex-3-en-1-yl)-2-fluoro-3-hydroxypropanoic acid
SMILESCC1=CC(C)CC(C(O)C(F)C(=O)O)C1
InChIInChI=1S/C11H17FO3/c1-6-3-7(2)5-8(4-6)10(13)9(12)11(14)15/h3,6,8-10,13H,4-5H2,1-2H3,(H,14,15)
InChIKeyWRFHNOFLYYNCDB-UHFFFAOYSA-N
MW216.25 g/mol
LogP1.76
Rot. Bonds3

About 3-(3,5-dimethylcyclohex-3-en-1-yl)-2-fluoro-3-hydroxypropanoic acid

3-(3,5-dimethylcyclohex-3-en-1-yl)-2-fluoro-3-hydroxypropanoic acid (PubChem CID 103277803) has the molecular formula C11H17FO3 and a molecular weight of 216.25 g/mol. Its IUPAC name is 3-(3,5-dimethylcyclohex-3-en-1-yl)-2-fluoro-3-hydroxypropanoic acid.

Molecular Properties

Compound Name3-(3,5-dimethylcyclohex-3-en-1-yl)-2-fluoro-3-hydroxypropanoic acid
PubChem CID103277803
Molecular FormulaC11H17FO3
Molecular Weight216.25 g/mol
Exact Mass216.12
IUPAC Name3-(3,5-dimethylcyclohex-3-en-1-yl)-2-fluoro-3-hydroxypropanoic acid
SMILESCC1=CC(C)CC(C(O)C(F)C(=O)O)C1
InChIInChI=1S/C11H17FO3/c1-6-3-7(2)5-8(4-6)10(13)9(12)11(14)15/h3,6,8-10,13H,4-5H2,1-2H3,(H,14,15)
InChIKeyWRFHNOFLYYNCDB-UHFFFAOYSA-N
XLogP1.76
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.25
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethylcyclohex-3-en-1-yl)-2-fluoro-3-hydroxypropanoic acid?
The IUPAC name of 3-(3,5-dimethylcyclohex-3-en-1-yl)-2-fluoro-3-hydroxypropanoic acid (CID 103277803) is 3-(3,5-dimethylcyclohex-3-en-1-yl)-2-fluoro-3-hydroxypropanoic acid.
What is the SMILES notation for 3-(3,5-dimethylcyclohex-3-en-1-yl)-2-fluoro-3-hydroxypropanoic acid?
The canonical SMILES for 3-(3,5-dimethylcyclohex-3-en-1-yl)-2-fluoro-3-hydroxypropanoic acid is CC1=CC(C)CC(C(O)C(F)C(=O)O)C1.
What is the InChIKey of 3-(3,5-dimethylcyclohex-3-en-1-yl)-2-fluoro-3-hydroxypropanoic acid?
The InChIKey is WRFHNOFLYYNCDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17FO3/c1-6-3-7(2)5-8(4-6)10(13)9(12)11(14)15/h3,6,8-10,13H,4-5H2,1-2H3,(H,14,15).
What are the key properties of 3-(3,5-dimethylcyclohex-3-en-1-yl)-2-fluoro-3-hydroxypropanoic acid?
3-(3,5-dimethylcyclohex-3-en-1-yl)-2-fluoro-3-hydroxypropanoic acid has a molecular weight of 216.25 g/mol, XLogP of 1.76, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethylcyclohex-3-en-1-yl)-2-fluoro-3-hydroxypropanoic acid is sourced from PubChem (CID 103277803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).