methyl 6-(difluoromethyl)-4-hydroxy-4-methylcyclohexa-1,5-diene-1-carboxylate

C10H12F2O3 — CID 143821368

IUPACmethyl 6-(difluoromethyl)-4-hydroxy-4-methylcyclohexa-1,5-diene-1-carboxylate
SMILESCOC(=O)C1=CCC(C)(O)C=C1C(F)F
InChIInChI=1S/C10H12F2O3/c1-10(14)4-3-6(9(13)15-2)7(5-10)8(11)12/h3,5,8,14H,4H2,1-2H3
InChIKeyNONCLIMPFNYQRI-UHFFFAOYSA-N
MW218.20 g/mol
LogP1.43
Rot. Bonds2

About methyl 6-(difluoromethyl)-4-hydroxy-4-methylcyclohexa-1,5-diene-1-carboxylate

methyl 6-(difluoromethyl)-4-hydroxy-4-methylcyclohexa-1,5-diene-1-carboxylate (PubChem CID 143821368) has the molecular formula C10H12F2O3 and a molecular weight of 218.20 g/mol. Its IUPAC name is methyl 6-(difluoromethyl)-4-hydroxy-4-methylcyclohexa-1,5-diene-1-carboxylate.

Molecular Properties

Compound Namemethyl 6-(difluoromethyl)-4-hydroxy-4-methylcyclohexa-1,5-diene-1-carboxylate
PubChem CID143821368
Molecular FormulaC10H12F2O3
Molecular Weight218.20 g/mol
Exact Mass218.08
IUPAC Namemethyl 6-(difluoromethyl)-4-hydroxy-4-methylcyclohexa-1,5-diene-1-carboxylate
SMILESCOC(=O)C1=CCC(C)(O)C=C1C(F)F
InChIInChI=1S/C10H12F2O3/c1-10(14)4-3-6(9(13)15-2)7(5-10)8(11)12/h3,5,8,14H,4H2,1-2H3
InChIKeyNONCLIMPFNYQRI-UHFFFAOYSA-N
XLogP1.43
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.20
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 6-(difluoromethyl)-4-hydroxy-4-methylcyclohexa-1,5-diene-1-carboxylate?
The IUPAC name of methyl 6-(difluoromethyl)-4-hydroxy-4-methylcyclohexa-1,5-diene-1-carboxylate (CID 143821368) is methyl 6-(difluoromethyl)-4-hydroxy-4-methylcyclohexa-1,5-diene-1-carboxylate.
What is the SMILES notation for methyl 6-(difluoromethyl)-4-hydroxy-4-methylcyclohexa-1,5-diene-1-carboxylate?
The canonical SMILES for methyl 6-(difluoromethyl)-4-hydroxy-4-methylcyclohexa-1,5-diene-1-carboxylate is COC(=O)C1=CCC(C)(O)C=C1C(F)F.
What is the InChIKey of methyl 6-(difluoromethyl)-4-hydroxy-4-methylcyclohexa-1,5-diene-1-carboxylate?
The InChIKey is NONCLIMPFNYQRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F2O3/c1-10(14)4-3-6(9(13)15-2)7(5-10)8(11)12/h3,5,8,14H,4H2,1-2H3.
What are the key properties of methyl 6-(difluoromethyl)-4-hydroxy-4-methylcyclohexa-1,5-diene-1-carboxylate?
methyl 6-(difluoromethyl)-4-hydroxy-4-methylcyclohexa-1,5-diene-1-carboxylate has a molecular weight of 218.20 g/mol, XLogP of 1.43, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(difluoromethyl)-4-hydroxy-4-methylcyclohexa-1,5-diene-1-carboxylate is sourced from PubChem (CID 143821368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).