[1-(3,4-dihydroxyphenyl)-2-oxoethyl] acetate

C10H10O5 — CID 174948815

IUPAC[1-(3,4-dihydroxyphenyl)-2-oxoethyl] acetate
SMILESCC(=O)OC(C=O)c1ccc(O)c(O)c1
InChIInChI=1S/C10H10O5/c1-6(12)15-10(5-11)7-2-3-8(13)9(14)4-7/h2-5,10,13-14H,1H3
InChIKeyMCHNZIDDWUOSTO-UHFFFAOYSA-N
MW210.18 g/mol
LogP0.90
Rot. Bonds3

About [1-(3,4-dihydroxyphenyl)-2-oxoethyl] acetate

[1-(3,4-dihydroxyphenyl)-2-oxoethyl] acetate (PubChem CID 174948815) has the molecular formula C10H10O5 and a molecular weight of 210.18 g/mol. Its IUPAC name is [1-(3,4-dihydroxyphenyl)-2-oxoethyl] acetate.

Molecular Properties

Compound Name[1-(3,4-dihydroxyphenyl)-2-oxoethyl] acetate
PubChem CID174948815
Molecular FormulaC10H10O5
Molecular Weight210.18 g/mol
Exact Mass210.05
IUPAC Name[1-(3,4-dihydroxyphenyl)-2-oxoethyl] acetate
SMILESCC(=O)OC(C=O)c1ccc(O)c(O)c1
InChIInChI=1S/C10H10O5/c1-6(12)15-10(5-11)7-2-3-8(13)9(14)4-7/h2-5,10,13-14H,1H3
InChIKeyMCHNZIDDWUOSTO-UHFFFAOYSA-N
XLogP0.90
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.18
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-(3,4-dihydroxyphenyl)-2-oxoethyl] acetate?
The IUPAC name of [1-(3,4-dihydroxyphenyl)-2-oxoethyl] acetate (CID 174948815) is [1-(3,4-dihydroxyphenyl)-2-oxoethyl] acetate.
What is the SMILES notation for [1-(3,4-dihydroxyphenyl)-2-oxoethyl] acetate?
The canonical SMILES for [1-(3,4-dihydroxyphenyl)-2-oxoethyl] acetate is CC(=O)OC(C=O)c1ccc(O)c(O)c1.
What is the InChIKey of [1-(3,4-dihydroxyphenyl)-2-oxoethyl] acetate?
The InChIKey is MCHNZIDDWUOSTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O5/c1-6(12)15-10(5-11)7-2-3-8(13)9(14)4-7/h2-5,10,13-14H,1H3.
What are the key properties of [1-(3,4-dihydroxyphenyl)-2-oxoethyl] acetate?
[1-(3,4-dihydroxyphenyl)-2-oxoethyl] acetate has a molecular weight of 210.18 g/mol, XLogP of 0.90, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3,4-dihydroxyphenyl)-2-oxoethyl] acetate is sourced from PubChem (CID 174948815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).