methyl 3,5-diacetyloxy-4-methoxybenzoate

C26H28O14 — CID 139070883

IUPACmethyl 3,5-diacetyloxy-4-methoxybenzoate
SMILESCOC(=O)c1cc(OC(C)=O)c(OC)c(OC(C)=O)c1.COC(=O)c1cc(OC(C)=O)c(OC)c(OC(C)=O)c1
InChIInChI=1S/2C13H14O7/c2*1-7(14)19-10-5-9(13(16)18-4)6-11(12(10)17-3)20-8(2)15/h2*5-6H,1-4H3
InChIKeyCSRFMOXXRSOKJX-UHFFFAOYSA-N
MW564.50 g/mol
LogP2.66
Rot. Bonds8

About methyl 3,5-diacetyloxy-4-methoxybenzoate

methyl 3,5-diacetyloxy-4-methoxybenzoate (PubChem CID 139070883) has the molecular formula C26H28O14 and a molecular weight of 564.50 g/mol. Its IUPAC name is methyl 3,5-diacetyloxy-4-methoxybenzoate.

Molecular Properties

Compound Namemethyl 3,5-diacetyloxy-4-methoxybenzoate
PubChem CID139070883
Molecular FormulaC26H28O14
Molecular Weight564.50 g/mol
Exact Mass564.15
IUPAC Namemethyl 3,5-diacetyloxy-4-methoxybenzoate
SMILESCOC(=O)c1cc(OC(C)=O)c(OC)c(OC(C)=O)c1.COC(=O)c1cc(OC(C)=O)c(OC)c(OC(C)=O)c1
InChIInChI=1S/2C13H14O7/c2*1-7(14)19-10-5-9(13(16)18-4)6-11(12(10)17-3)20-8(2)15/h2*5-6H,1-4H3
InChIKeyCSRFMOXXRSOKJX-UHFFFAOYSA-N
XLogP2.66
TPSA176.26 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.50
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Related Compounds

methyl 3,4,5-triacetyloxybenzoate
CID 10924932
methyl 5-acetyloxy-4,6,7-trimethoxynaphthalene-2-carboxylate
CID 73013836
methyl 4-acetyloxy-6-bromonaphthalene-2-carboxylate
CID 73013760
methyl 3,5-diacetyloxybenzoate
CID 7474700
methyl 4-[2-oxo-2-(3,4,5-trimethoxyphenyl)acetyl]benzoate
CID 170457460
3-acetyloxy-5-fluoro-4-methoxybenzoic acid
CID 67076728
[3,5-bis[(3,4,5-trimethoxybenzoyl)oxy]phenyl] 3,4,5-trimethoxybenzoate
CID 67989294
(3-methoxycarbonylphenyl) 3,4,5-trimethoxybenzoate
CID 8840220
methyl 3,4,5-tris(2,2-dimethylpropanoyloxy)benzoate
CID 139260607
3-acetyloxy-5-amino-4-methoxybenzoic acid;hydrochloride
CID 131859893
methyl 4-acetyloxy-8-phenylmethoxynaphthalene-2-carboxylate
CID 10043459
methyl 4-acetyloxy-8-(trifluoromethylsulfonyloxy)naphthalene-2-carboxylate
CID 10572576

Frequently Asked Questions

What is the IUPAC name of methyl 3,5-diacetyloxy-4-methoxybenzoate?
The IUPAC name of methyl 3,5-diacetyloxy-4-methoxybenzoate (CID 139070883) is methyl 3,5-diacetyloxy-4-methoxybenzoate.
What is the SMILES notation for methyl 3,5-diacetyloxy-4-methoxybenzoate?
The canonical SMILES for methyl 3,5-diacetyloxy-4-methoxybenzoate is COC(=O)c1cc(OC(C)=O)c(OC)c(OC(C)=O)c1.COC(=O)c1cc(OC(C)=O)c(OC)c(OC(C)=O)c1.
What is the InChIKey of methyl 3,5-diacetyloxy-4-methoxybenzoate?
The InChIKey is CSRFMOXXRSOKJX-UHFFFAOYSA-N. The full InChI is InChI=1S/2C13H14O7/c2*1-7(14)19-10-5-9(13(16)18-4)6-11(12(10)17-3)20-8(2)15/h2*5-6H,1-4H3.
What are the key properties of methyl 3,5-diacetyloxy-4-methoxybenzoate?
methyl 3,5-diacetyloxy-4-methoxybenzoate has a molecular weight of 564.50 g/mol, XLogP of 2.66, 8 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,5-diacetyloxy-4-methoxybenzoate is sourced from PubChem (CID 139070883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).