diethyl 2-methylpropanedioate;1,3,5-trimethoxybenzene

C17H26O7 — CID 174557224

IUPACdiethyl 2-methylpropanedioate;1,3,5-trimethoxybenzene
SMILESCCOC(=O)C(C)C(=O)OCC.COc1cc(OC)cc(OC)c1
InChIInChI=1S/C9H12O3.C8H14O4/c1-10-7-4-8(11-2)6-9(5-7)12-3;1-4-11-7(9)6(3)8(10)12-5-2/h4-6H,1-3H3;6H,4-5H2,1-3H3
InChIKeyGGHKBBXKXGBSNC-UHFFFAOYSA-N
MW342.39 g/mol
LogP2.46
Rot. Bonds7

About diethyl 2-methylpropanedioate;1,3,5-trimethoxybenzene

diethyl 2-methylpropanedioate;1,3,5-trimethoxybenzene (PubChem CID 174557224) has the molecular formula C17H26O7 and a molecular weight of 342.39 g/mol. Its IUPAC name is diethyl 2-methylpropanedioate;1,3,5-trimethoxybenzene.

Molecular Properties

Compound Namediethyl 2-methylpropanedioate;1,3,5-trimethoxybenzene
PubChem CID174557224
Molecular FormulaC17H26O7
Molecular Weight342.39 g/mol
Exact Mass342.17
IUPAC Namediethyl 2-methylpropanedioate;1,3,5-trimethoxybenzene
SMILESCCOC(=O)C(C)C(=O)OCC.COc1cc(OC)cc(OC)c1
InChIInChI=1S/C9H12O3.C8H14O4/c1-10-7-4-8(11-2)6-9(5-7)12-3;1-4-11-7(9)6(3)8(10)12-5-2/h4-6H,1-3H3;6H,4-5H2,1-3H3
InChIKeyGGHKBBXKXGBSNC-UHFFFAOYSA-N
XLogP2.46
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.39
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

diethyl 2-methylpropanedioate;1,4-dimethoxybenzene
CID 174542706
diethyl 2-methylpropanedioate;zirconium
CID 174876844
ethyl (2R)-3-(4-methoxyphenyl)-2-methyl-3-oxopropanoate
CID 97035569
diethyl 2-[(3,5-dimethoxybenzoyl)amino]propanedioate
CID 33240158
ethyl 2-(4-ethoxy-3-methyl-2,4-dioxobutyl)-4,6-dimethoxybenzoate
CID 11739633
benzene-1,2-diol;diethyl 2-methylpropanedioate
CID 174542693
ethyl (2S)-3-acetyloxy-2-(3,5-dimethoxyphenyl)propanoate
CID 101354731
1,3,5-trimethoxybenzene;urea
CID 174919725
anisole;ethyl 2-methylpropanoate
CID 177064087
ethyl (2S)-2-(4-methoxyphenoxy)propanoate
CID 94606551
ethyl 2-[(2,4,6-trimethoxyphenyl)methylamino]propanoate
CID 61498510
ethyl 2-(4-methoxyphenyl)-3-methylbutanoate
CID 62395214

Frequently Asked Questions

What is the IUPAC name of diethyl 2-methylpropanedioate;1,3,5-trimethoxybenzene?
The IUPAC name of diethyl 2-methylpropanedioate;1,3,5-trimethoxybenzene (CID 174557224) is diethyl 2-methylpropanedioate;1,3,5-trimethoxybenzene.
What is the SMILES notation for diethyl 2-methylpropanedioate;1,3,5-trimethoxybenzene?
The canonical SMILES for diethyl 2-methylpropanedioate;1,3,5-trimethoxybenzene is CCOC(=O)C(C)C(=O)OCC.COc1cc(OC)cc(OC)c1.
What is the InChIKey of diethyl 2-methylpropanedioate;1,3,5-trimethoxybenzene?
The InChIKey is GGHKBBXKXGBSNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O3.C8H14O4/c1-10-7-4-8(11-2)6-9(5-7)12-3;1-4-11-7(9)6(3)8(10)12-5-2/h4-6H,1-3H3;6H,4-5H2,1-3H3.
What are the key properties of diethyl 2-methylpropanedioate;1,3,5-trimethoxybenzene?
diethyl 2-methylpropanedioate;1,3,5-trimethoxybenzene has a molecular weight of 342.39 g/mol, XLogP of 2.46, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-methylpropanedioate;1,3,5-trimethoxybenzene is sourced from PubChem (CID 174557224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).