methyl 2-[3-cyano-2-ethyl-4-(hydroxymethyl)phenyl]acetate

C13H15NO3 — CID 134613771

IUPACmethyl 2-[3-cyano-2-ethyl-4-(hydroxymethyl)phenyl]acetate
SMILESCCc1c(CC(=O)OC)ccc(CO)c1C#N
InChIInChI=1S/C13H15NO3/c1-3-11-9(6-13(16)17-2)4-5-10(8-15)12(11)7-14/h4-5,15H,3,6,8H2,1-2H3
InChIKeyVWBWYZDCABRODR-UHFFFAOYSA-N
MW233.27 g/mol
LogP1.33
Rot. Bonds4

About methyl 2-[3-cyano-2-ethyl-4-(hydroxymethyl)phenyl]acetate

methyl 2-[3-cyano-2-ethyl-4-(hydroxymethyl)phenyl]acetate (PubChem CID 134613771) has the molecular formula C13H15NO3 and a molecular weight of 233.27 g/mol. Its IUPAC name is methyl 2-[3-cyano-2-ethyl-4-(hydroxymethyl)phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[3-cyano-2-ethyl-4-(hydroxymethyl)phenyl]acetate
PubChem CID134613771
Molecular FormulaC13H15NO3
Molecular Weight233.27 g/mol
Exact Mass233.11
IUPAC Namemethyl 2-[3-cyano-2-ethyl-4-(hydroxymethyl)phenyl]acetate
SMILESCCc1c(CC(=O)OC)ccc(CO)c1C#N
InChIInChI=1S/C13H15NO3/c1-3-11-9(6-13(16)17-2)4-5-10(8-15)12(11)7-14/h4-5,15H,3,6,8H2,1-2H3
InChIKeyVWBWYZDCABRODR-UHFFFAOYSA-N
XLogP1.33
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[2-(chloromethyl)-3-cyano-4-ethylphenyl]acetate
CID 134614082
methyl 3-cyano-2-ethyl-4-(hydroxymethyl)benzoate
CID 134613772
methyl 2-(2-cyano-3-ethyl-4-methoxyphenyl)acetate
CID 134614048
methyl 2-(2-bromo-3-cyano-4-ethylphenyl)acetate
CID 134614121
methyl 2-(3-bromo-2-cyano-4-ethylphenyl)acetate
CID 134613828
methyl 2-[3-(chloromethyl)-4-cyano-2-ethylphenyl]acetate
CID 134613795
methyl 2-[4-chloro-2-(chloromethyl)-3-cyanophenyl]acetate
CID 131608915
methyl 2-(4-cyano-3-ethyl-2-hydroxyphenyl)acetate
CID 134613517
ethyl 2-[2-cyano-3-ethyl-6-(hydroxymethyl)phenyl]acetate
CID 134615079
methyl 2-(2-cyano-4-ethyl-3-nitrophenyl)acetate
CID 134613987
methyl 2-[2-(chloromethyl)-3-cyano-4-methylphenyl]acetate
CID 131383568
methyl 2-[4-cyano-2-ethyl-6-(hydroxymethyl)phenyl]acetate
CID 134613542

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-cyano-2-ethyl-4-(hydroxymethyl)phenyl]acetate?
The IUPAC name of methyl 2-[3-cyano-2-ethyl-4-(hydroxymethyl)phenyl]acetate (CID 134613771) is methyl 2-[3-cyano-2-ethyl-4-(hydroxymethyl)phenyl]acetate.
What is the SMILES notation for methyl 2-[3-cyano-2-ethyl-4-(hydroxymethyl)phenyl]acetate?
The canonical SMILES for methyl 2-[3-cyano-2-ethyl-4-(hydroxymethyl)phenyl]acetate is CCc1c(CC(=O)OC)ccc(CO)c1C#N.
What is the InChIKey of methyl 2-[3-cyano-2-ethyl-4-(hydroxymethyl)phenyl]acetate?
The InChIKey is VWBWYZDCABRODR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO3/c1-3-11-9(6-13(16)17-2)4-5-10(8-15)12(11)7-14/h4-5,15H,3,6,8H2,1-2H3.
What are the key properties of methyl 2-[3-cyano-2-ethyl-4-(hydroxymethyl)phenyl]acetate?
methyl 2-[3-cyano-2-ethyl-4-(hydroxymethyl)phenyl]acetate has a molecular weight of 233.27 g/mol, XLogP of 1.33, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-cyano-2-ethyl-4-(hydroxymethyl)phenyl]acetate is sourced from PubChem (CID 134613771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).