[4-(1,2-dihydroxyethyl)-2-hydroxyphenyl] acetate

C10H12O5 — CID 118508669

IUPAC[4-(1,2-dihydroxyethyl)-2-hydroxyphenyl] acetate
SMILESCC(=O)Oc1ccc(C(O)CO)cc1O
InChIInChI=1S/C10H12O5/c1-6(12)15-10-3-2-7(4-8(10)13)9(14)5-11/h2-4,9,11,13-14H,5H2,1H3
InChIKeyBFHIEEIKRKCKCB-UHFFFAOYSA-N
MW212.20 g/mol
LogP0.34
Rot. Bonds3

About [4-(1,2-dihydroxyethyl)-2-hydroxyphenyl] acetate

[4-(1,2-dihydroxyethyl)-2-hydroxyphenyl] acetate (PubChem CID 118508669) has the molecular formula C10H12O5 and a molecular weight of 212.20 g/mol. Its IUPAC name is [4-(1,2-dihydroxyethyl)-2-hydroxyphenyl] acetate.

Molecular Properties

Compound Name[4-(1,2-dihydroxyethyl)-2-hydroxyphenyl] acetate
PubChem CID118508669
Molecular FormulaC10H12O5
Molecular Weight212.20 g/mol
Exact Mass212.07
IUPAC Name[4-(1,2-dihydroxyethyl)-2-hydroxyphenyl] acetate
SMILESCC(=O)Oc1ccc(C(O)CO)cc1O
InChIInChI=1S/C10H12O5/c1-6(12)15-10-3-2-7(4-8(10)13)9(14)5-11/h2-4,9,11,13-14H,5H2,1H3
InChIKeyBFHIEEIKRKCKCB-UHFFFAOYSA-N
XLogP0.34
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.20
LogP ≤ 50.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-[(1R)-1-amino-2-hydroxyethyl]-2-hydroxyphenyl] acetate;hydrochloride
CID 171233758
[4-(1,2-dihydroxyethyl)-2-hydroxyphenyl] hydrogen sulfate
CID 22833570
[4-[(1R)-1,3-diaminopropyl]-2-hydroxyphenyl] acetate;hydrochloride
CID 171214079
[4-[(1R)-1-amino-2,2-difluoro-3-hydroxypropyl]-2-hydroxyphenyl] acetate
CID 171244331
[4-[(1R)-1-aminobutyl]-2-hydroxyphenyl] acetate;hydrochloride
CID 171214090
[4-[(1R)-1-amino-2,2,2-trifluoroethyl]-2-hydroxyphenyl] acetate
CID 171244321
[4-[(1S)-1-amino-4-methylpentyl]-2-hydroxyphenyl] acetate;hydrochloride
CID 171233754
[4-[(1S)-1-amino-2-cyanoethyl]-2-hydroxyphenyl] acetate
CID 171260177
[4-[(1S)-1-amino-2,2,2-trifluoroethyl]-2-hydroxyphenyl] acetate;hydrochloride
CID 171251053
[4-[(1R)-1-aminopent-4-enyl]-2-hydroxyphenyl] acetate
CID 171214119
[4-[(1R)-1-amino-2-cyclopropylethyl]-2-hydroxyphenyl] acetate;hydrochloride
CID 171214100
[4-[(R)-amino(thiophen-3-yl)methyl]-2-hydroxyphenyl] acetate
CID 171233745

Frequently Asked Questions

What is the IUPAC name of [4-(1,2-dihydroxyethyl)-2-hydroxyphenyl] acetate?
The IUPAC name of [4-(1,2-dihydroxyethyl)-2-hydroxyphenyl] acetate (CID 118508669) is [4-(1,2-dihydroxyethyl)-2-hydroxyphenyl] acetate.
What is the SMILES notation for [4-(1,2-dihydroxyethyl)-2-hydroxyphenyl] acetate?
The canonical SMILES for [4-(1,2-dihydroxyethyl)-2-hydroxyphenyl] acetate is CC(=O)Oc1ccc(C(O)CO)cc1O.
What is the InChIKey of [4-(1,2-dihydroxyethyl)-2-hydroxyphenyl] acetate?
The InChIKey is BFHIEEIKRKCKCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O5/c1-6(12)15-10-3-2-7(4-8(10)13)9(14)5-11/h2-4,9,11,13-14H,5H2,1H3.
What are the key properties of [4-(1,2-dihydroxyethyl)-2-hydroxyphenyl] acetate?
[4-(1,2-dihydroxyethyl)-2-hydroxyphenyl] acetate has a molecular weight of 212.20 g/mol, XLogP of 0.34, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,2-dihydroxyethyl)-2-hydroxyphenyl] acetate is sourced from PubChem (CID 118508669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).