methyl 3,4,5-triacetyloxybenzoate

C14H14O8 — CID 10924932

IUPACmethyl 3,4,5-triacetyloxybenzoate
SMILESCOC(=O)c1cc(OC(C)=O)c(OC(C)=O)c(OC(C)=O)c1
InChIInChI=1S/C14H14O8/c1-7(15)20-11-5-10(14(18)19-4)6-12(21-8(2)16)13(11)22-9(3)17/h5-6H,1-4H3
InChIKeyMUMZGNKYLGOJDC-UHFFFAOYSA-N
MW310.26 g/mol
LogP1.25
Rot. Bonds4

About methyl 3,4,5-triacetyloxybenzoate

methyl 3,4,5-triacetyloxybenzoate (PubChem CID 10924932) has the molecular formula C14H14O8 and a molecular weight of 310.26 g/mol. Its IUPAC name is methyl 3,4,5-triacetyloxybenzoate.

Molecular Properties

Compound Namemethyl 3,4,5-triacetyloxybenzoate
PubChem CID10924932
Molecular FormulaC14H14O8
Molecular Weight310.26 g/mol
Exact Mass310.07
IUPAC Namemethyl 3,4,5-triacetyloxybenzoate
SMILESCOC(=O)c1cc(OC(C)=O)c(OC(C)=O)c(OC(C)=O)c1
InChIInChI=1S/C14H14O8/c1-7(15)20-11-5-10(14(18)19-4)6-12(21-8(2)16)13(11)22-9(3)17/h5-6H,1-4H3
InChIKeyMUMZGNKYLGOJDC-UHFFFAOYSA-N
XLogP1.25
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.26
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

methyl 3,5-diacetyloxy-4-methoxybenzoate
CID 139070883
[2,3-diacetyloxy-5-(methylcarbamoyl)phenyl] acetate
CID 23335105
methyl 4-acetyloxy-6-bromonaphthalene-2-carboxylate
CID 73013760
methyl 3,4,5-tris(2,2-dimethylpropanoyloxy)benzoate
CID 139260607
methyl 3,5-diacetyloxybenzoate
CID 7474700
(3,4,5-triacetyloxyphenyl) acetate
CID 15689628
methyl 5-acetyloxy-4,6,7-trimethoxynaphthalene-2-carboxylate
CID 73013836
(2-acetyloxy-5-carbonochloridoyl-3-methylphenyl) acetate
CID 118229923
methyl 4-acetyloxy-8-phenylmethoxynaphthalene-2-carboxylate
CID 10043459
methyl 4-acetyloxy-8-(trifluoromethylsulfonyloxy)naphthalene-2-carboxylate
CID 10572576
[2,3-diacetyloxy-5-(methoxymethyl)phenyl] acetate
CID 14261267
[2,3-diacetyloxy-5-(phenylcarbamoyl)phenyl] acetate
CID 14793866

Frequently Asked Questions

What is the IUPAC name of methyl 3,4,5-triacetyloxybenzoate?
The IUPAC name of methyl 3,4,5-triacetyloxybenzoate (CID 10924932) is methyl 3,4,5-triacetyloxybenzoate.
What is the SMILES notation for methyl 3,4,5-triacetyloxybenzoate?
The canonical SMILES for methyl 3,4,5-triacetyloxybenzoate is COC(=O)c1cc(OC(C)=O)c(OC(C)=O)c(OC(C)=O)c1.
What is the InChIKey of methyl 3,4,5-triacetyloxybenzoate?
The InChIKey is MUMZGNKYLGOJDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O8/c1-7(15)20-11-5-10(14(18)19-4)6-12(21-8(2)16)13(11)22-9(3)17/h5-6H,1-4H3.
What are the key properties of methyl 3,4,5-triacetyloxybenzoate?
methyl 3,4,5-triacetyloxybenzoate has a molecular weight of 310.26 g/mol, XLogP of 1.25, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,4,5-triacetyloxybenzoate is sourced from PubChem (CID 10924932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).