methyl 2-hydroxy-2-[3-(4-methylcyclohexyl)phenyl]acetate

C16H22O3 — CID 117410651

IUPACmethyl 2-hydroxy-2-[3-(4-methylcyclohexyl)phenyl]acetate
SMILESCOC(=O)C(O)c1cccc(C2CCC(C)CC2)c1
InChIInChI=1S/C16H22O3/c1-11-6-8-12(9-7-11)13-4-3-5-14(10-13)15(17)16(18)19-2/h3-5,10-12,15,17H,6-9H2,1-2H3
InChIKeyGBTQYMCVHBHEHH-UHFFFAOYSA-N
MW262.35 g/mol
LogP3.19
Rot. Bonds3

About methyl 2-hydroxy-2-[3-(4-methylcyclohexyl)phenyl]acetate

methyl 2-hydroxy-2-[3-(4-methylcyclohexyl)phenyl]acetate (PubChem CID 117410651) has the molecular formula C16H22O3 and a molecular weight of 262.35 g/mol. Its IUPAC name is methyl 2-hydroxy-2-[3-(4-methylcyclohexyl)phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-hydroxy-2-[3-(4-methylcyclohexyl)phenyl]acetate
PubChem CID117410651
Molecular FormulaC16H22O3
Molecular Weight262.35 g/mol
Exact Mass262.16
IUPAC Namemethyl 2-hydroxy-2-[3-(4-methylcyclohexyl)phenyl]acetate
SMILESCOC(=O)C(O)c1cccc(C2CCC(C)CC2)c1
InChIInChI=1S/C16H22O3/c1-11-6-8-12(9-7-11)13-4-3-5-14(10-13)15(17)16(18)19-2/h3-5,10-12,15,17H,6-9H2,1-2H3
InChIKeyGBTQYMCVHBHEHH-UHFFFAOYSA-N
XLogP3.19
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 2-hydroxy-2-[3-(4-methylcyclohexyl)phenyl]acetate?
The IUPAC name of methyl 2-hydroxy-2-[3-(4-methylcyclohexyl)phenyl]acetate (CID 117410651) is methyl 2-hydroxy-2-[3-(4-methylcyclohexyl)phenyl]acetate.
What is the SMILES notation for methyl 2-hydroxy-2-[3-(4-methylcyclohexyl)phenyl]acetate?
The canonical SMILES for methyl 2-hydroxy-2-[3-(4-methylcyclohexyl)phenyl]acetate is COC(=O)C(O)c1cccc(C2CCC(C)CC2)c1.
What is the InChIKey of methyl 2-hydroxy-2-[3-(4-methylcyclohexyl)phenyl]acetate?
The InChIKey is GBTQYMCVHBHEHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O3/c1-11-6-8-12(9-7-11)13-4-3-5-14(10-13)15(17)16(18)19-2/h3-5,10-12,15,17H,6-9H2,1-2H3.
What are the key properties of methyl 2-hydroxy-2-[3-(4-methylcyclohexyl)phenyl]acetate?
methyl 2-hydroxy-2-[3-(4-methylcyclohexyl)phenyl]acetate has a molecular weight of 262.35 g/mol, XLogP of 3.19, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-hydroxy-2-[3-(4-methylcyclohexyl)phenyl]acetate is sourced from PubChem (CID 117410651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).