(4-fluoro-5-hydroxy-4-methylcyclohexa-1,5-dien-1-yl) acetate

C9H11FO3 — CID 167074355

IUPAC(4-fluoro-5-hydroxy-4-methylcyclohexa-1,5-dien-1-yl) acetate
SMILESCC(=O)OC1=CCC(C)(F)C(O)=C1
InChIInChI=1S/C9H11FO3/c1-6(11)13-7-3-4-9(2,10)8(12)5-7/h3,5,12H,4H2,1-2H3
InChIKeyJLHCZRRBMYMLKW-UHFFFAOYSA-N
MW186.18 g/mol
LogP2.01
Rot. Bonds1

About (4-fluoro-5-hydroxy-4-methylcyclohexa-1,5-dien-1-yl) acetate

(4-fluoro-5-hydroxy-4-methylcyclohexa-1,5-dien-1-yl) acetate (PubChem CID 167074355) has the molecular formula C9H11FO3 and a molecular weight of 186.18 g/mol. Its IUPAC name is (4-fluoro-5-hydroxy-4-methylcyclohexa-1,5-dien-1-yl) acetate.

Molecular Properties

Compound Name(4-fluoro-5-hydroxy-4-methylcyclohexa-1,5-dien-1-yl) acetate
PubChem CID167074355
Molecular FormulaC9H11FO3
Molecular Weight186.18 g/mol
Exact Mass186.07
IUPAC Name(4-fluoro-5-hydroxy-4-methylcyclohexa-1,5-dien-1-yl) acetate
SMILESCC(=O)OC1=CCC(C)(F)C(O)=C1
InChIInChI=1S/C9H11FO3/c1-6(11)13-7-3-4-9(2,10)8(12)5-7/h3,5,12H,4H2,1-2H3
InChIKeyJLHCZRRBMYMLKW-UHFFFAOYSA-N
XLogP2.01
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.18
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4-fluoro-5-hydroxy-4-methylcyclohexa-1,5-dien-1-yl) acetate?
The IUPAC name of (4-fluoro-5-hydroxy-4-methylcyclohexa-1,5-dien-1-yl) acetate (CID 167074355) is (4-fluoro-5-hydroxy-4-methylcyclohexa-1,5-dien-1-yl) acetate.
What is the SMILES notation for (4-fluoro-5-hydroxy-4-methylcyclohexa-1,5-dien-1-yl) acetate?
The canonical SMILES for (4-fluoro-5-hydroxy-4-methylcyclohexa-1,5-dien-1-yl) acetate is CC(=O)OC1=CCC(C)(F)C(O)=C1.
What is the InChIKey of (4-fluoro-5-hydroxy-4-methylcyclohexa-1,5-dien-1-yl) acetate?
The InChIKey is JLHCZRRBMYMLKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11FO3/c1-6(11)13-7-3-4-9(2,10)8(12)5-7/h3,5,12H,4H2,1-2H3.
What are the key properties of (4-fluoro-5-hydroxy-4-methylcyclohexa-1,5-dien-1-yl) acetate?
(4-fluoro-5-hydroxy-4-methylcyclohexa-1,5-dien-1-yl) acetate has a molecular weight of 186.18 g/mol, XLogP of 2.01, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluoro-5-hydroxy-4-methylcyclohexa-1,5-dien-1-yl) acetate is sourced from PubChem (CID 167074355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).