[3-hydroxy-1-(2-methylphenoxy)butan-2-yl] 2-hydroxyacetate

C13H18O5 — CID 58519921

IUPAC[3-hydroxy-1-(2-methylphenoxy)butan-2-yl] 2-hydroxyacetate
SMILESCc1ccccc1OCC(OC(=O)CO)C(C)O
InChIInChI=1S/C13H18O5/c1-9-5-3-4-6-11(9)17-8-12(10(2)15)18-13(16)7-14/h3-6,10,12,14-15H,7-8H2,1-2H3
InChIKeyMEKUWXYEZOMQCU-UHFFFAOYSA-N
MW254.28 g/mol
LogP0.66
Rot. Bonds6

About [3-hydroxy-1-(2-methylphenoxy)butan-2-yl] 2-hydroxyacetate

[3-hydroxy-1-(2-methylphenoxy)butan-2-yl] 2-hydroxyacetate (PubChem CID 58519921) has the molecular formula C13H18O5 and a molecular weight of 254.28 g/mol. Its IUPAC name is [3-hydroxy-1-(2-methylphenoxy)butan-2-yl] 2-hydroxyacetate.

Molecular Properties

Compound Name[3-hydroxy-1-(2-methylphenoxy)butan-2-yl] 2-hydroxyacetate
PubChem CID58519921
Molecular FormulaC13H18O5
Molecular Weight254.28 g/mol
Exact Mass254.12
IUPAC Name[3-hydroxy-1-(2-methylphenoxy)butan-2-yl] 2-hydroxyacetate
SMILESCc1ccccc1OCC(OC(=O)CO)C(C)O
InChIInChI=1S/C13H18O5/c1-9-5-3-4-6-11(9)17-8-12(10(2)15)18-13(16)7-14/h3-6,10,12,14-15H,7-8H2,1-2H3
InChIKeyMEKUWXYEZOMQCU-UHFFFAOYSA-N
XLogP0.66
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.28
LogP ≤ 50.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-methyl-3-(2-methylphenoxy)propanoate
CID 43537668
N-[(2R)-2-hydroxypropyl]-2-(2-methylphenoxy)acetamide
CID 83032241
N-(2-hydroxypropyl)-N-methyl-2-(2-methylphenoxy)acetamide
CID 62333062
[(2S)-2-hydroxy-3-(2-methylphenoxy)propyl] carbamate
CID 76969657
2-fluoro-3-(2-methylphenoxy)propanoic acid
CID 105451332
(2S)-1-[[(2S)-2-hydroxypropyl]amino]-3-(2-methylphenoxy)propan-2-ol
CID 7830763
1-[bis(2-hydroxyethyl)amino]-3-(2-methylphenoxy)propan-2-ol
CID 3843080
2-(2-methylphenoxy)-1-(4-propan-2-ylphenyl)ethanone
CID 43413186
N-[(2R)-1-(2-methylphenoxy)propan-2-yl]-2-(4-methylphenyl)acetamide
CID 94623535
1-(diethylamino)propan-2-yl 2-(2-methylphenoxy)acetate
CID 25239325
sodium 2-(2-methylphenoxy)acetate
CID 23664336
1-(2-methylphenyl)peroxypropan-2-ol
CID 54138716

Frequently Asked Questions

What is the IUPAC name of [3-hydroxy-1-(2-methylphenoxy)butan-2-yl] 2-hydroxyacetate?
The IUPAC name of [3-hydroxy-1-(2-methylphenoxy)butan-2-yl] 2-hydroxyacetate (CID 58519921) is [3-hydroxy-1-(2-methylphenoxy)butan-2-yl] 2-hydroxyacetate.
What is the SMILES notation for [3-hydroxy-1-(2-methylphenoxy)butan-2-yl] 2-hydroxyacetate?
The canonical SMILES for [3-hydroxy-1-(2-methylphenoxy)butan-2-yl] 2-hydroxyacetate is Cc1ccccc1OCC(OC(=O)CO)C(C)O.
What is the InChIKey of [3-hydroxy-1-(2-methylphenoxy)butan-2-yl] 2-hydroxyacetate?
The InChIKey is MEKUWXYEZOMQCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O5/c1-9-5-3-4-6-11(9)17-8-12(10(2)15)18-13(16)7-14/h3-6,10,12,14-15H,7-8H2,1-2H3.
What are the key properties of [3-hydroxy-1-(2-methylphenoxy)butan-2-yl] 2-hydroxyacetate?
[3-hydroxy-1-(2-methylphenoxy)butan-2-yl] 2-hydroxyacetate has a molecular weight of 254.28 g/mol, XLogP of 0.66, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-hydroxy-1-(2-methylphenoxy)butan-2-yl] 2-hydroxyacetate is sourced from PubChem (CID 58519921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).