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

C16H24O5 — CID 62397786

IUPACethyl 2-[(2,3-dimethoxyphenyl)-hydroxymethyl]-3-methylbutanoate
SMILESCCOC(=O)C(C(C)C)C(O)c1cccc(OC)c1OC
InChIInChI=1S/C16H24O5/c1-6-21-16(18)13(10(2)3)14(17)11-8-7-9-12(19-4)15(11)20-5/h7-10,13-14,17H,6H2,1-5H3
InChIKeyURJHZITVIOGOBI-UHFFFAOYSA-N
MW296.36 g/mol
LogP2.57
Rot. Bonds7

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

ethyl 2-[(2,3-dimethoxyphenyl)-hydroxymethyl]-3-methylbutanoate (PubChem CID 62397786) has the molecular formula C16H24O5 and a molecular weight of 296.36 g/mol. Its IUPAC name is ethyl 2-[(2,3-dimethoxyphenyl)-hydroxymethyl]-3-methylbutanoate.

Molecular Properties

Compound Nameethyl 2-[(2,3-dimethoxyphenyl)-hydroxymethyl]-3-methylbutanoate
PubChem CID62397786
Molecular FormulaC16H24O5
Molecular Weight296.36 g/mol
Exact Mass296.16
IUPAC Nameethyl 2-[(2,3-dimethoxyphenyl)-hydroxymethyl]-3-methylbutanoate
SMILESCCOC(=O)C(C(C)C)C(O)c1cccc(OC)c1OC
InChIInChI=1S/C16H24O5/c1-6-21-16(18)13(10(2)3)14(17)11-8-7-9-12(19-4)15(11)20-5/h7-10,13-14,17H,6H2,1-5H3
InChIKeyURJHZITVIOGOBI-UHFFFAOYSA-N
XLogP2.57
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.36
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-[(2,3-dimethoxyphenyl)-hydroxymethyl]butanoate
CID 62394370
methyl 2-[hydroxy-(2-methoxyphenyl)methyl]-3-methylbutanoate
CID 62393869
ethyl 2-(2,3-dimethoxyphenyl)-2-(ethylamino)acetate
CID 54918350
(1R,2S)-2-amino-1-(2,3-dimethoxyphenyl)propan-1-ol
CID 28743907
ethyl (2S)-2-(2-methoxyphenyl)propanoate
CID 129388209
ethyl 2,3-dihydroxy-3-(2-hydroxy-3-methoxyphenyl)propanoate
CID 171865973
ethyl 3-(2,3-dimethoxyphenyl)-3-(propylamino)propanoate
CID 65235512
3-amino-3-(2,3-dimethoxyphenyl)propanamide
CID 43147937
ethyl 2-[(2,6-difluorophenyl)-hydroxymethyl]-3-methylbutanoate
CID 62398794
ethyl 2-[(3-chlorophenyl)-hydroxymethyl]-3-methylbutanoate
CID 62396786
methyl (3R)-3-amino-3-(2,3-dimethoxyphenyl)propanoate
CID 7175981
1-(2,3-dimethoxyphenyl)-1-propoxybutan-2-one
CID 83224989

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2,3-dimethoxyphenyl)-hydroxymethyl]-3-methylbutanoate?
The IUPAC name of ethyl 2-[(2,3-dimethoxyphenyl)-hydroxymethyl]-3-methylbutanoate (CID 62397786) is ethyl 2-[(2,3-dimethoxyphenyl)-hydroxymethyl]-3-methylbutanoate.
What is the SMILES notation for ethyl 2-[(2,3-dimethoxyphenyl)-hydroxymethyl]-3-methylbutanoate?
The canonical SMILES for ethyl 2-[(2,3-dimethoxyphenyl)-hydroxymethyl]-3-methylbutanoate is CCOC(=O)C(C(C)C)C(O)c1cccc(OC)c1OC.
What is the InChIKey of ethyl 2-[(2,3-dimethoxyphenyl)-hydroxymethyl]-3-methylbutanoate?
The InChIKey is URJHZITVIOGOBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O5/c1-6-21-16(18)13(10(2)3)14(17)11-8-7-9-12(19-4)15(11)20-5/h7-10,13-14,17H,6H2,1-5H3.
What are the key properties of ethyl 2-[(2,3-dimethoxyphenyl)-hydroxymethyl]-3-methylbutanoate?
ethyl 2-[(2,3-dimethoxyphenyl)-hydroxymethyl]-3-methylbutanoate has a molecular weight of 296.36 g/mol, XLogP of 2.57, 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]-3-methylbutanoate is sourced from PubChem (CID 62397786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).