[4-(2,3-dihydroxypropyl)-2-methoxyphenyl] acetate

C12H16O5 — CID 71332482

IUPAC[4-(2,3-dihydroxypropyl)-2-methoxyphenyl] acetate
SMILESCOc1cc(CC(O)CO)ccc1OC(C)=O
InChIInChI=1S/C12H16O5/c1-8(14)17-11-4-3-9(5-10(15)7-13)6-12(11)16-2/h3-4,6,10,13,15H,5,7H2,1-2H3
InChIKeyAVYSDIYKNAVUPL-UHFFFAOYSA-N
MW240.25 g/mol
LogP0.52
Rot. Bonds5

About [4-(2,3-dihydroxypropyl)-2-methoxyphenyl] acetate

[4-(2,3-dihydroxypropyl)-2-methoxyphenyl] acetate (PubChem CID 71332482) has the molecular formula C12H16O5 and a molecular weight of 240.25 g/mol. Its IUPAC name is [4-(2,3-dihydroxypropyl)-2-methoxyphenyl] acetate.

Molecular Properties

Compound Name[4-(2,3-dihydroxypropyl)-2-methoxyphenyl] acetate
PubChem CID71332482
Molecular FormulaC12H16O5
Molecular Weight240.25 g/mol
Exact Mass240.10
IUPAC Name[4-(2,3-dihydroxypropyl)-2-methoxyphenyl] acetate
SMILESCOc1cc(CC(O)CO)ccc1OC(C)=O
InChIInChI=1S/C12H16O5/c1-8(14)17-11-4-3-9(5-10(15)7-13)6-12(11)16-2/h3-4,6,10,13,15H,5,7H2,1-2H3
InChIKeyAVYSDIYKNAVUPL-UHFFFAOYSA-N
XLogP0.52
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.25
LogP ≤ 50.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

methyl 3-(4-acetyloxy-3-methoxyphenyl)-2-aminopropanoate
CID 170883282
(4-ethyl-2-methoxyphenyl) acetate;propane
CID 160615709
[2-acetyloxy-4-(2-amino-3-hydroxypropyl)phenyl] acetate
CID 170892206
[4-(2-chloro-4,4,4-trifluorobutyl)-2-methoxyphenyl] acetate
CID 177440918
methyl 2-(4-acetyloxy-3-methoxyphenyl)acetate
CID 586458
4-(3,4-dimethoxyphenyl)-3-hydroxybutan-2-one
CID 11276143
(3R)-4-(3,4-dimethoxyphenyl)-3-hydroxybutan-2-one
CID 130440860
(2-methoxy-4-prop-2-ynylphenyl) acetate
CID 101260759
acetic acid;[5-(hydroxymethyl)-2-methoxyphenyl] acetate
CID 71380784
3-[(3,4-dimethoxyphenyl)methyl]pentane-2,4-dione
CID 137479905
[4-[4-[4-(4-acetyloxy-3-methoxyphenyl)butoxy]butyl]-2-methoxyphenyl] acetate
CID 156696041
acetic acid;(2-methoxy-4-prop-2-enylphenyl) acetate
CID 159570421

Frequently Asked Questions

What is the IUPAC name of [4-(2,3-dihydroxypropyl)-2-methoxyphenyl] acetate?
The IUPAC name of [4-(2,3-dihydroxypropyl)-2-methoxyphenyl] acetate (CID 71332482) is [4-(2,3-dihydroxypropyl)-2-methoxyphenyl] acetate.
What is the SMILES notation for [4-(2,3-dihydroxypropyl)-2-methoxyphenyl] acetate?
The canonical SMILES for [4-(2,3-dihydroxypropyl)-2-methoxyphenyl] acetate is COc1cc(CC(O)CO)ccc1OC(C)=O.
What is the InChIKey of [4-(2,3-dihydroxypropyl)-2-methoxyphenyl] acetate?
The InChIKey is AVYSDIYKNAVUPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O5/c1-8(14)17-11-4-3-9(5-10(15)7-13)6-12(11)16-2/h3-4,6,10,13,15H,5,7H2,1-2H3.
What are the key properties of [4-(2,3-dihydroxypropyl)-2-methoxyphenyl] acetate?
[4-(2,3-dihydroxypropyl)-2-methoxyphenyl] acetate has a molecular weight of 240.25 g/mol, XLogP of 0.52, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,3-dihydroxypropyl)-2-methoxyphenyl] acetate is sourced from PubChem (CID 71332482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).