methyl 2-(2-butoxy-2-oxoethoxy)-3,4-dimethoxybenzoate

C16H22O7 — CID 69042998

IUPACmethyl 2-(2-butoxy-2-oxoethoxy)-3,4-dimethoxybenzoate
SMILESCCCCOC(=O)COc1c(C(=O)OC)ccc(OC)c1OC
InChIInChI=1S/C16H22O7/c1-5-6-9-22-13(17)10-23-14-11(16(18)21-4)7-8-12(19-2)15(14)20-3/h7-8H,5-6,9-10H2,1-4H3
InChIKeyJAXWCIJATDOMRF-UHFFFAOYSA-N
MW326.35 g/mol
LogP2.21
Rot. Bonds9

About methyl 2-(2-butoxy-2-oxoethoxy)-3,4-dimethoxybenzoate

methyl 2-(2-butoxy-2-oxoethoxy)-3,4-dimethoxybenzoate (PubChem CID 69042998) has the molecular formula C16H22O7 and a molecular weight of 326.35 g/mol. Its IUPAC name is methyl 2-(2-butoxy-2-oxoethoxy)-3,4-dimethoxybenzoate.

Molecular Properties

Compound Namemethyl 2-(2-butoxy-2-oxoethoxy)-3,4-dimethoxybenzoate
PubChem CID69042998
Molecular FormulaC16H22O7
Molecular Weight326.35 g/mol
Exact Mass326.14
IUPAC Namemethyl 2-(2-butoxy-2-oxoethoxy)-3,4-dimethoxybenzoate
SMILESCCCCOC(=O)COc1c(C(=O)OC)ccc(OC)c1OC
InChIInChI=1S/C16H22O7/c1-5-6-9-22-13(17)10-23-14-11(16(18)21-4)7-8-12(19-2)15(14)20-3/h7-8H,5-6,9-10H2,1-4H3
InChIKeyJAXWCIJATDOMRF-UHFFFAOYSA-N
XLogP2.21
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.35
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 2-(2-butoxy-2-oxoethoxy)-3,4-dimethoxybenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

butyl 2-(2-methoxyphenoxy)acetate
CID 54941635
dibutyl 2,3-dibutoxybenzene-1,4-dicarboxylate
CID 90075553
1-(6-acetyl-2,3-dimethoxyphenoxy)hexan-2-one
CID 158404898
ethane;ethyl 2-(2,3,4-trimethoxyphenoxy)acetate
CID 144536056
methyl 3,4-dibutoxy-2-hydroxybenzoate
CID 122417744
methyl 2-(1-bromopentyl)-3,4-dimethoxybenzoate
CID 139719603
butyl 2-(2-bromo-4-methoxyphenoxy)acetate
CID 113443363
butyl 2-(2-ethoxyphenoxy)acetate
CID 54941442
methyl 4-butoxy-2-(cyanomethyl)-3-methoxybenzoate
CID 162701408
2-[2-[2-[2-(2,3,4-trimethoxybenzoyl)oxyethoxy]ethoxy]ethoxy]ethyl 2,3,4-trimethoxybenzoate
CID 139804932
2-ethoxy-3,4-dimethoxybenzamide
CID 141309813
butyl 2-[2-ethoxy-3-methoxy-6-(1-oxo-2,3-dihydroinden-4-yl)phenoxy]acetate
CID 71279644

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-butoxy-2-oxoethoxy)-3,4-dimethoxybenzoate?
The IUPAC name of methyl 2-(2-butoxy-2-oxoethoxy)-3,4-dimethoxybenzoate (CID 69042998) is methyl 2-(2-butoxy-2-oxoethoxy)-3,4-dimethoxybenzoate.
What is the SMILES notation for methyl 2-(2-butoxy-2-oxoethoxy)-3,4-dimethoxybenzoate?
The canonical SMILES for methyl 2-(2-butoxy-2-oxoethoxy)-3,4-dimethoxybenzoate is CCCCOC(=O)COc1c(C(=O)OC)ccc(OC)c1OC.
What is the InChIKey of methyl 2-(2-butoxy-2-oxoethoxy)-3,4-dimethoxybenzoate?
The InChIKey is JAXWCIJATDOMRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O7/c1-5-6-9-22-13(17)10-23-14-11(16(18)21-4)7-8-12(19-2)15(14)20-3/h7-8H,5-6,9-10H2,1-4H3.
What are the key properties of methyl 2-(2-butoxy-2-oxoethoxy)-3,4-dimethoxybenzoate?
methyl 2-(2-butoxy-2-oxoethoxy)-3,4-dimethoxybenzoate has a molecular weight of 326.35 g/mol, XLogP of 2.21, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-butoxy-2-oxoethoxy)-3,4-dimethoxybenzoate is sourced from PubChem (CID 69042998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).