ethyl 2-[(2,3-dimethoxyphenyl)-hydroxymethyl]butanoate

C15H22O5 — CID 62394370

IUPACethyl 2-[(2,3-dimethoxyphenyl)-hydroxymethyl]butanoate
SMILESCCOC(=O)C(CC)C(O)c1cccc(OC)c1OC
InChIInChI=1S/C15H22O5/c1-5-10(15(17)20-6-2)13(16)11-8-7-9-12(18-3)14(11)19-4/h7-10,13,16H,5-6H2,1-4H3
InChIKeyFNJKVSQKDIFNJO-UHFFFAOYSA-N
MW282.34 g/mol
LogP2.33
Rot. Bonds7

About ethyl 2-[(2,3-dimethoxyphenyl)-hydroxymethyl]butanoate

ethyl 2-[(2,3-dimethoxyphenyl)-hydroxymethyl]butanoate (PubChem CID 62394370) has the molecular formula C15H22O5 and a molecular weight of 282.34 g/mol. Its IUPAC name is ethyl 2-[(2,3-dimethoxyphenyl)-hydroxymethyl]butanoate.

Molecular Properties

Compound Nameethyl 2-[(2,3-dimethoxyphenyl)-hydroxymethyl]butanoate
PubChem CID62394370
Molecular FormulaC15H22O5
Molecular Weight282.34 g/mol
Exact Mass282.15
IUPAC Nameethyl 2-[(2,3-dimethoxyphenyl)-hydroxymethyl]butanoate
SMILESCCOC(=O)C(CC)C(O)c1cccc(OC)c1OC
InChIInChI=1S/C15H22O5/c1-5-10(15(17)20-6-2)13(16)11-8-7-9-12(18-3)14(11)19-4/h7-10,13,16H,5-6H2,1-4H3
InChIKeyFNJKVSQKDIFNJO-UHFFFAOYSA-N
XLogP2.33
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-[(2,3-dimethoxyphenyl)-hydroxymethyl]-3-methylbutanoate
CID 62397786
ethyl 2-[(5-bromo-2-methoxyphenyl)-hydroxymethyl]butanoate
CID 55071982
ethyl 2-(2,3-dimethoxyphenyl)-2-(ethylamino)acetate
CID 54918350
2-[hydroxy-(2,3,4-trimethoxyphenyl)methyl]butanoic acid
CID 62397627
ethyl 3-(2,3-dimethoxyphenyl)-3-(propylamino)propanoate
CID 65235512
2-(2,3-dimethoxyphenyl)-2-hydroxyacetic acid
CID 54776000
(1R,2S)-2-amino-1-(2,3-dimethoxyphenyl)propan-1-ol
CID 28743907
ethyl 2,3-dihydroxy-3-(2-hydroxy-3-methoxyphenyl)propanoate
CID 171865973
3-amino-3-(2,3-dimethoxyphenyl)propanamide
CID 43147937
ethyl 2-[hydroxy-[2-(trifluoromethyl)phenyl]methyl]butanoate
CID 62394555
ethyl 2-[hydroxy-(4-methoxy-3-methylphenyl)methyl]butanoate
CID 62393496
methyl (3R)-3-amino-3-(2,3-dimethoxyphenyl)propanoate
CID 7175981

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2,3-dimethoxyphenyl)-hydroxymethyl]butanoate?
The IUPAC name of ethyl 2-[(2,3-dimethoxyphenyl)-hydroxymethyl]butanoate (CID 62394370) is ethyl 2-[(2,3-dimethoxyphenyl)-hydroxymethyl]butanoate.
What is the SMILES notation for ethyl 2-[(2,3-dimethoxyphenyl)-hydroxymethyl]butanoate?
The canonical SMILES for ethyl 2-[(2,3-dimethoxyphenyl)-hydroxymethyl]butanoate is CCOC(=O)C(CC)C(O)c1cccc(OC)c1OC.
What is the InChIKey of ethyl 2-[(2,3-dimethoxyphenyl)-hydroxymethyl]butanoate?
The InChIKey is FNJKVSQKDIFNJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O5/c1-5-10(15(17)20-6-2)13(16)11-8-7-9-12(18-3)14(11)19-4/h7-10,13,16H,5-6H2,1-4H3.
What are the key properties of ethyl 2-[(2,3-dimethoxyphenyl)-hydroxymethyl]butanoate?
ethyl 2-[(2,3-dimethoxyphenyl)-hydroxymethyl]butanoate has a molecular weight of 282.34 g/mol, XLogP of 2.33, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2,3-dimethoxyphenyl)-hydroxymethyl]butanoate is sourced from PubChem (CID 62394370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).