ethyl 2-[2-cyano-3-ethyl-6-(hydroxymethyl)phenyl]acetate

C14H17NO3 — CID 134615079

IUPACethyl 2-[2-cyano-3-ethyl-6-(hydroxymethyl)phenyl]acetate
SMILESCCOC(=O)Cc1c(CO)ccc(CC)c1C#N
InChIInChI=1S/C14H17NO3/c1-3-10-5-6-11(9-16)12(13(10)8-15)7-14(17)18-4-2/h5-6,16H,3-4,7,9H2,1-2H3
InChIKeyFPDZMPPWWSGERL-UHFFFAOYSA-N
MW247.29 g/mol
LogP1.72
Rot. Bonds5

About ethyl 2-[2-cyano-3-ethyl-6-(hydroxymethyl)phenyl]acetate

ethyl 2-[2-cyano-3-ethyl-6-(hydroxymethyl)phenyl]acetate (PubChem CID 134615079) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is ethyl 2-[2-cyano-3-ethyl-6-(hydroxymethyl)phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-cyano-3-ethyl-6-(hydroxymethyl)phenyl]acetate
PubChem CID134615079
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Nameethyl 2-[2-cyano-3-ethyl-6-(hydroxymethyl)phenyl]acetate
SMILESCCOC(=O)Cc1c(CO)ccc(CC)c1C#N
InChIInChI=1S/C14H17NO3/c1-3-10-5-6-11(9-16)12(13(10)8-15)7-14(17)18-4-2/h5-6,16H,3-4,7,9H2,1-2H3
InChIKeyFPDZMPPWWSGERL-UHFFFAOYSA-N
XLogP1.72
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-[2-cyano-3-(difluoromethyl)-6-(hydroxymethyl)phenyl]acetate
CID 134653748
ethyl 2-[2-cyano-4-(hydroxymethyl)-3-methylphenyl]acetate
CID 134632197
ethyl 2-[3-cyano-6-ethyl-2-(hydroxymethyl)phenyl]acetate
CID 134614587
ethyl 2-(2-chloro-3-cyano-4-ethylphenyl)acetate
CID 134615165
ethyl 2-[2-cyano-4-(hydroxymethyl)-3-(trifluoromethyl)phenyl]acetate
CID 134655342
ethyl 2-[6-chloro-3-(chloromethyl)-2-cyanophenyl]acetate
CID 134653059
ethyl 2-[3-(aminomethyl)-2-cyano-6-sulfanylphenyl]acetate
CID 134652268
ethyl 2-[2,5-dicyano-4-(2-ethoxy-2-oxoethyl)-3,6-dihydroxyphenyl]acetate
CID 176905457
methyl 2-[3-cyano-2-ethyl-4-(hydroxymethyl)phenyl]acetate
CID 134613771
ethyl 2-(2-cyano-6-hydroxy-3-methylphenyl)acetate
CID 134632251
ethyl 2-[2-cyano-4-ethyl-6-(hydroxymethyl)phenyl]acetate
CID 134615004
ethyl 2-(3-cyano-2-hydroxy-4-methylphenyl)acetate
CID 134632991

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-cyano-3-ethyl-6-(hydroxymethyl)phenyl]acetate?
The IUPAC name of ethyl 2-[2-cyano-3-ethyl-6-(hydroxymethyl)phenyl]acetate (CID 134615079) is ethyl 2-[2-cyano-3-ethyl-6-(hydroxymethyl)phenyl]acetate.
What is the SMILES notation for ethyl 2-[2-cyano-3-ethyl-6-(hydroxymethyl)phenyl]acetate?
The canonical SMILES for ethyl 2-[2-cyano-3-ethyl-6-(hydroxymethyl)phenyl]acetate is CCOC(=O)Cc1c(CO)ccc(CC)c1C#N.
What is the InChIKey of ethyl 2-[2-cyano-3-ethyl-6-(hydroxymethyl)phenyl]acetate?
The InChIKey is FPDZMPPWWSGERL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3/c1-3-10-5-6-11(9-16)12(13(10)8-15)7-14(17)18-4-2/h5-6,16H,3-4,7,9H2,1-2H3.
What are the key properties of ethyl 2-[2-cyano-3-ethyl-6-(hydroxymethyl)phenyl]acetate?
ethyl 2-[2-cyano-3-ethyl-6-(hydroxymethyl)phenyl]acetate has a molecular weight of 247.29 g/mol, XLogP of 1.72, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-cyano-3-ethyl-6-(hydroxymethyl)phenyl]acetate is sourced from PubChem (CID 134615079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).