methyl 3-(3,5-dihydroxyphenyl)-2-ethyl-3-hydroxybutanoate

C13H18O5 — CID 107707781

IUPACmethyl 3-(3,5-dihydroxyphenyl)-2-ethyl-3-hydroxybutanoate
SMILESCCC(C(=O)OC)C(C)(O)c1cc(O)cc(O)c1
InChIInChI=1S/C13H18O5/c1-4-11(12(16)18-3)13(2,17)8-5-9(14)7-10(15)6-8/h5-7,11,14-15,17H,4H2,1-3H3
InChIKeyXFIKPXBMODQNEA-UHFFFAOYSA-N
MW254.28 g/mol
LogP1.50
Rot. Bonds4

About methyl 3-(3,5-dihydroxyphenyl)-2-ethyl-3-hydroxybutanoate

methyl 3-(3,5-dihydroxyphenyl)-2-ethyl-3-hydroxybutanoate (PubChem CID 107707781) has the molecular formula C13H18O5 and a molecular weight of 254.28 g/mol. Its IUPAC name is methyl 3-(3,5-dihydroxyphenyl)-2-ethyl-3-hydroxybutanoate.

Molecular Properties

Compound Namemethyl 3-(3,5-dihydroxyphenyl)-2-ethyl-3-hydroxybutanoate
PubChem CID107707781
Molecular FormulaC13H18O5
Molecular Weight254.28 g/mol
Exact Mass254.12
IUPAC Namemethyl 3-(3,5-dihydroxyphenyl)-2-ethyl-3-hydroxybutanoate
SMILESCCC(C(=O)OC)C(C)(O)c1cc(O)cc(O)c1
InChIInChI=1S/C13H18O5/c1-4-11(12(16)18-3)13(2,17)8-5-9(14)7-10(15)6-8/h5-7,11,14-15,17H,4H2,1-3H3
InChIKeyXFIKPXBMODQNEA-UHFFFAOYSA-N
XLogP1.50
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.28
LogP ≤ 51.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-(3-Hydroxyphenyl)-3-hydroxypropionic acid
CID 102959
Methyl 3,5-Dihydroxybenzoate
CID 75076
Methyl 3,5-dihydroxyphenylacetate
CID 579787
Meta-Hydroxyphenylhydracrylic acid
CID 22600106
(3S)-3-(3,5-dihydroxyphenyl)butan-2-one
CID 10261700
3-(3,5-Dihydroxyphenyl)-1-propanoic acid
CID 161525
2-(3-Hydroxyphenyl)propionic acid, (+-)-
CID 12446853
5-[3,5-dihydroxy-4-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]phenyl]pentanoic acid
CID 14080921
Benzeneacetic acid, 2,4-dihydroxy-, methyl ester
CID 105727
1-(3,5-Dihydroxyphenyl)-4-hydroxypentan-2-one
CID 54765146
Benzoic acid, 2,6-dihydroxy-4-pentyl-
CID 3046173
Soppiline C
CID 146682270

Frequently Asked Questions

What is the IUPAC name of methyl 3-(3,5-dihydroxyphenyl)-2-ethyl-3-hydroxybutanoate?
The IUPAC name of methyl 3-(3,5-dihydroxyphenyl)-2-ethyl-3-hydroxybutanoate (CID 107707781) is methyl 3-(3,5-dihydroxyphenyl)-2-ethyl-3-hydroxybutanoate.
What is the SMILES notation for methyl 3-(3,5-dihydroxyphenyl)-2-ethyl-3-hydroxybutanoate?
The canonical SMILES for methyl 3-(3,5-dihydroxyphenyl)-2-ethyl-3-hydroxybutanoate is CCC(C(=O)OC)C(C)(O)c1cc(O)cc(O)c1.
What is the InChIKey of methyl 3-(3,5-dihydroxyphenyl)-2-ethyl-3-hydroxybutanoate?
The InChIKey is XFIKPXBMODQNEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O5/c1-4-11(12(16)18-3)13(2,17)8-5-9(14)7-10(15)6-8/h5-7,11,14-15,17H,4H2,1-3H3.
What are the key properties of methyl 3-(3,5-dihydroxyphenyl)-2-ethyl-3-hydroxybutanoate?
methyl 3-(3,5-dihydroxyphenyl)-2-ethyl-3-hydroxybutanoate has a molecular weight of 254.28 g/mol, XLogP of 1.50, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3,5-dihydroxyphenyl)-2-ethyl-3-hydroxybutanoate is sourced from PubChem (CID 107707781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).