methyl 6-(3,4-dichlorophenyl)-6-hydroxy-2,4-dimethylcyclohexene-1-carboxylate

C16H18Cl2O3 — CID 131730802

IUPACmethyl 6-(3,4-dichlorophenyl)-6-hydroxy-2,4-dimethylcyclohexene-1-carboxylate
SMILESCOC(=O)C1=C(C)CC(C)CC1(O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C16H18Cl2O3/c1-9-6-10(2)14(15(19)21-3)16(20,8-9)11-4-5-12(17)13(18)7-11/h4-5,7,9,20H,6,8H2,1-3H3
InChIKeyBLMMGQSIBMYVMK-UHFFFAOYSA-N
MW329.22 g/mol
LogP4.10
Rot. Bonds2

About methyl 6-(3,4-dichlorophenyl)-6-hydroxy-2,4-dimethylcyclohexene-1-carboxylate

methyl 6-(3,4-dichlorophenyl)-6-hydroxy-2,4-dimethylcyclohexene-1-carboxylate (PubChem CID 131730802) has the molecular formula C16H18Cl2O3 and a molecular weight of 329.22 g/mol. Its IUPAC name is methyl 6-(3,4-dichlorophenyl)-6-hydroxy-2,4-dimethylcyclohexene-1-carboxylate.

Molecular Properties

Compound Namemethyl 6-(3,4-dichlorophenyl)-6-hydroxy-2,4-dimethylcyclohexene-1-carboxylate
PubChem CID131730802
Molecular FormulaC16H18Cl2O3
Molecular Weight329.22 g/mol
Exact Mass328.06
IUPAC Namemethyl 6-(3,4-dichlorophenyl)-6-hydroxy-2,4-dimethylcyclohexene-1-carboxylate
SMILESCOC(=O)C1=C(C)CC(C)CC1(O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C16H18Cl2O3/c1-9-6-10(2)14(15(19)21-3)16(20,8-9)11-4-5-12(17)13(18)7-11/h4-5,7,9,20H,6,8H2,1-3H3
InChIKeyBLMMGQSIBMYVMK-UHFFFAOYSA-N
XLogP4.10
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.22
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 6-(3,4-dichlorophenyl)-6-hydroxy-2,4-dimethylcyclohexene-1-carboxylate?
The IUPAC name of methyl 6-(3,4-dichlorophenyl)-6-hydroxy-2,4-dimethylcyclohexene-1-carboxylate (CID 131730802) is methyl 6-(3,4-dichlorophenyl)-6-hydroxy-2,4-dimethylcyclohexene-1-carboxylate.
What is the SMILES notation for methyl 6-(3,4-dichlorophenyl)-6-hydroxy-2,4-dimethylcyclohexene-1-carboxylate?
The canonical SMILES for methyl 6-(3,4-dichlorophenyl)-6-hydroxy-2,4-dimethylcyclohexene-1-carboxylate is COC(=O)C1=C(C)CC(C)CC1(O)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of methyl 6-(3,4-dichlorophenyl)-6-hydroxy-2,4-dimethylcyclohexene-1-carboxylate?
The InChIKey is BLMMGQSIBMYVMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18Cl2O3/c1-9-6-10(2)14(15(19)21-3)16(20,8-9)11-4-5-12(17)13(18)7-11/h4-5,7,9,20H,6,8H2,1-3H3.
What are the key properties of methyl 6-(3,4-dichlorophenyl)-6-hydroxy-2,4-dimethylcyclohexene-1-carboxylate?
methyl 6-(3,4-dichlorophenyl)-6-hydroxy-2,4-dimethylcyclohexene-1-carboxylate has a molecular weight of 329.22 g/mol, XLogP of 4.10, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(3,4-dichlorophenyl)-6-hydroxy-2,4-dimethylcyclohexene-1-carboxylate is sourced from PubChem (CID 131730802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).