methyl 2-[2-(1,2,4-trihydroxybutyl)phenyl]acetate

C13H18O5 — CID 171872872

IUPACmethyl 2-[2-(1,2,4-trihydroxybutyl)phenyl]acetate
SMILESCOC(=O)Cc1ccccc1C(O)C(O)CCO
InChIInChI=1S/C13H18O5/c1-18-12(16)8-9-4-2-3-5-10(9)13(17)11(15)6-7-14/h2-5,11,13-15,17H,6-8H2,1H3
InChIKeyNOCVTIGLBYYMLR-UHFFFAOYSA-N
MW254.28 g/mol
LogP0.18
Rot. Bonds6

About methyl 2-[2-(1,2,4-trihydroxybutyl)phenyl]acetate

methyl 2-[2-(1,2,4-trihydroxybutyl)phenyl]acetate (PubChem CID 171872872) has the molecular formula C13H18O5 and a molecular weight of 254.28 g/mol. Its IUPAC name is methyl 2-[2-(1,2,4-trihydroxybutyl)phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-(1,2,4-trihydroxybutyl)phenyl]acetate
PubChem CID171872872
Molecular FormulaC13H18O5
Molecular Weight254.28 g/mol
Exact Mass254.12
IUPAC Namemethyl 2-[2-(1,2,4-trihydroxybutyl)phenyl]acetate
SMILESCOC(=O)Cc1ccccc1C(O)C(O)CCO
InChIInChI=1S/C13H18O5/c1-18-12(16)8-9-4-2-3-5-10(9)13(17)11(15)6-7-14/h2-5,11,13-15,17H,6-8H2,1H3
InChIKeyNOCVTIGLBYYMLR-UHFFFAOYSA-N
XLogP0.18
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.28
LogP ≤ 50.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze methyl 2-[2-(1,2,4-trihydroxybutyl)phenyl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-[2-(4-acetylsulfanyl-1,2-dihydroxybutyl)phenyl]acetate
CID 171876456
methyl 2,3-dihydroxy-3-[2-(2-methoxy-2-oxoethyl)phenyl]propanoate
CID 171864626
1-[2-(2-hydroxyethyl)phenyl]butane-1,2,4-triol
CID 171872248
1-(2-methoxyphenyl)butane-1,2,4-triol
CID 171871923
methyl 3-[2-[1,2-dihydroxy-3-(methylamino)propyl]phenyl]propanoate
CID 171858798
N-[3,4-dihydroxy-4-[2-(3-hydroxypropyl)phenyl]butyl]acetamide
CID 171883384
2-[2-(1,2-dihydroxy-4-sulfanylbutyl)phenyl]acetic acid
CID 171874401
methyl 3-[2-(3-cyano-1,2-dihydroxypropyl)phenyl]propanoate
CID 171901825
2-[2-(4-ethoxy-1,2-dihydroxy-4-oxobutyl)phenyl]acetic acid
CID 171897691
methyl 2-[2-(2-oxopropyl)phenyl]acetate
CID 70551388
4-chloro-1-[2-(2-hydroxyethyl)phenyl]butane-1,2-diol
CID 171893748
methyl 2-(1,2-dihydroxy-4-sulfanylbutyl)benzoate
CID 171874404

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(1,2,4-trihydroxybutyl)phenyl]acetate?
The IUPAC name of methyl 2-[2-(1,2,4-trihydroxybutyl)phenyl]acetate (CID 171872872) is methyl 2-[2-(1,2,4-trihydroxybutyl)phenyl]acetate.
What is the SMILES notation for methyl 2-[2-(1,2,4-trihydroxybutyl)phenyl]acetate?
The canonical SMILES for methyl 2-[2-(1,2,4-trihydroxybutyl)phenyl]acetate is COC(=O)Cc1ccccc1C(O)C(O)CCO.
What is the InChIKey of methyl 2-[2-(1,2,4-trihydroxybutyl)phenyl]acetate?
The InChIKey is NOCVTIGLBYYMLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O5/c1-18-12(16)8-9-4-2-3-5-10(9)13(17)11(15)6-7-14/h2-5,11,13-15,17H,6-8H2,1H3.
What are the key properties of methyl 2-[2-(1,2,4-trihydroxybutyl)phenyl]acetate?
methyl 2-[2-(1,2,4-trihydroxybutyl)phenyl]acetate has a molecular weight of 254.28 g/mol, XLogP of 0.18, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(1,2,4-trihydroxybutyl)phenyl]acetate is sourced from PubChem (CID 171872872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).