methyl 2-(4-fluorophenyl)-4-hydroxy-4,6,6-trimethylcyclohex-2-ene-1-carboxylate

C17H21FO3 — CID 14677867

IUPACmethyl 2-(4-fluorophenyl)-4-hydroxy-4,6,6-trimethylcyclohex-2-ene-1-carboxylate
SMILESCOC(=O)C1C(c2ccc(F)cc2)=CC(C)(O)CC1(C)C
InChIInChI=1S/C17H21FO3/c1-16(2)10-17(3,20)9-13(14(16)15(19)21-4)11-5-7-12(18)8-6-11/h5-9,14,20H,10H2,1-4H3
InChIKeyJECJWRJRTZHSJZ-UHFFFAOYSA-N
MW292.35 g/mol
LogP3.18
Rot. Bonds2

About methyl 2-(4-fluorophenyl)-4-hydroxy-4,6,6-trimethylcyclohex-2-ene-1-carboxylate

methyl 2-(4-fluorophenyl)-4-hydroxy-4,6,6-trimethylcyclohex-2-ene-1-carboxylate (PubChem CID 14677867) has the molecular formula C17H21FO3 and a molecular weight of 292.35 g/mol. Its IUPAC name is methyl 2-(4-fluorophenyl)-4-hydroxy-4,6,6-trimethylcyclohex-2-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-(4-fluorophenyl)-4-hydroxy-4,6,6-trimethylcyclohex-2-ene-1-carboxylate
PubChem CID14677867
Molecular FormulaC17H21FO3
Molecular Weight292.35 g/mol
Exact Mass292.15
IUPAC Namemethyl 2-(4-fluorophenyl)-4-hydroxy-4,6,6-trimethylcyclohex-2-ene-1-carboxylate
SMILESCOC(=O)C1C(c2ccc(F)cc2)=CC(C)(O)CC1(C)C
InChIInChI=1S/C17H21FO3/c1-16(2)10-17(3,20)9-13(14(16)15(19)21-4)11-5-7-12(18)8-6-11/h5-9,14,20H,10H2,1-4H3
InChIKeyJECJWRJRTZHSJZ-UHFFFAOYSA-N
XLogP3.18
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.35
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-fluorophenyl)-4-hydroxy-4,6,6-trimethylcyclohex-2-ene-1-carboxylate?
The IUPAC name of methyl 2-(4-fluorophenyl)-4-hydroxy-4,6,6-trimethylcyclohex-2-ene-1-carboxylate (CID 14677867) is methyl 2-(4-fluorophenyl)-4-hydroxy-4,6,6-trimethylcyclohex-2-ene-1-carboxylate.
What is the SMILES notation for methyl 2-(4-fluorophenyl)-4-hydroxy-4,6,6-trimethylcyclohex-2-ene-1-carboxylate?
The canonical SMILES for methyl 2-(4-fluorophenyl)-4-hydroxy-4,6,6-trimethylcyclohex-2-ene-1-carboxylate is COC(=O)C1C(c2ccc(F)cc2)=CC(C)(O)CC1(C)C.
What is the InChIKey of methyl 2-(4-fluorophenyl)-4-hydroxy-4,6,6-trimethylcyclohex-2-ene-1-carboxylate?
The InChIKey is JECJWRJRTZHSJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FO3/c1-16(2)10-17(3,20)9-13(14(16)15(19)21-4)11-5-7-12(18)8-6-11/h5-9,14,20H,10H2,1-4H3.
What are the key properties of methyl 2-(4-fluorophenyl)-4-hydroxy-4,6,6-trimethylcyclohex-2-ene-1-carboxylate?
methyl 2-(4-fluorophenyl)-4-hydroxy-4,6,6-trimethylcyclohex-2-ene-1-carboxylate has a molecular weight of 292.35 g/mol, XLogP of 3.18, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-fluorophenyl)-4-hydroxy-4,6,6-trimethylcyclohex-2-ene-1-carboxylate is sourced from PubChem (CID 14677867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).