methyl acetate;3,4,5-trihydroxybenzoic acid

C10H12O7 — CID 174878511

IUPACmethyl acetate;3,4,5-trihydroxybenzoic acid
SMILESCOC(C)=O.O=C(O)c1cc(O)c(O)c(O)c1
InChIInChI=1S/C7H6O5.C3H6O2/c8-4-1-3(7(11)12)2-5(9)6(4)10;1-3(4)5-2/h1-2,8-10H,(H,11,12);1-2H3
InChIKeySKUDMRNPQNWANQ-UHFFFAOYSA-N
MW244.20 g/mol
LogP0.68
Rot. Bonds1

About methyl acetate;3,4,5-trihydroxybenzoic acid

methyl acetate;3,4,5-trihydroxybenzoic acid (PubChem CID 174878511) has the molecular formula C10H12O7 and a molecular weight of 244.20 g/mol. Its IUPAC name is methyl acetate;3,4,5-trihydroxybenzoic acid.

Molecular Properties

Compound Namemethyl acetate;3,4,5-trihydroxybenzoic acid
PubChem CID174878511
Molecular FormulaC10H12O7
Molecular Weight244.20 g/mol
Exact Mass244.06
IUPAC Namemethyl acetate;3,4,5-trihydroxybenzoic acid
SMILESCOC(C)=O.O=C(O)c1cc(O)c(O)c(O)c1
InChIInChI=1S/C7H6O5.C3H6O2/c8-4-1-3(7(11)12)2-5(9)6(4)10;1-3(4)5-2/h1-2,8-10H,(H,11,12);1-2H3
InChIKeySKUDMRNPQNWANQ-UHFFFAOYSA-N
XLogP0.68
TPSA124.29 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.20
LogP ≤ 50.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3,4,5-trihydroxybenzoic acid
CID 370
CID 173368262
CID 173368262
silver;3,4,5-trihydroxybenzoic acid
CID 87285421
benzene-1,3,5-tricarboxylic acid;3,4,5-trihydroxybenzoic acid
CID 174934845
silane;3,4,5-trihydroxybenzoic acid
CID 174840630
bismuthane;copper;3,4,5-trihydroxybenzoic acid
CID 175210163
strontium;hydride;3,4,5-trihydroxybenzoic acid
CID 173029021
magnesium;hydride;3,4,5-trihydroxybenzoic acid
CID 173071823
methyl 4-hydroxybenzoate;3,4,5-trihydroxybenzoic acid
CID 166790822
strontium;hydride;lanthanum;3,4,5-trihydroxybenzoic acid
CID 173027938
CID 174741030
CID 174741030
lithium;lanthanum;3,4,5-trihydroxybenzoate;tris(3,4,5-trihydroxybenzoic acid)
CID 153347534

Frequently Asked Questions

What is the IUPAC name of methyl acetate;3,4,5-trihydroxybenzoic acid?
The IUPAC name of methyl acetate;3,4,5-trihydroxybenzoic acid (CID 174878511) is methyl acetate;3,4,5-trihydroxybenzoic acid.
What is the SMILES notation for methyl acetate;3,4,5-trihydroxybenzoic acid?
The canonical SMILES for methyl acetate;3,4,5-trihydroxybenzoic acid is COC(C)=O.O=C(O)c1cc(O)c(O)c(O)c1.
What is the InChIKey of methyl acetate;3,4,5-trihydroxybenzoic acid?
The InChIKey is SKUDMRNPQNWANQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6O5.C3H6O2/c8-4-1-3(7(11)12)2-5(9)6(4)10;1-3(4)5-2/h1-2,8-10H,(H,11,12);1-2H3.
What are the key properties of methyl acetate;3,4,5-trihydroxybenzoic acid?
methyl acetate;3,4,5-trihydroxybenzoic acid has a molecular weight of 244.20 g/mol, XLogP of 0.68, 1 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl acetate;3,4,5-trihydroxybenzoic acid is sourced from PubChem (CID 174878511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).