ethyl 2-(4-ethoxy-3-methyl-2,4-dioxobutyl)-4,6-dimethoxybenzoate

C18H24O7 — CID 11739633

IUPACethyl 2-(4-ethoxy-3-methyl-2,4-dioxobutyl)-4,6-dimethoxybenzoate
SMILESCCOC(=O)c1c(CC(=O)C(C)C(=O)OCC)cc(OC)cc1OC
InChIInChI=1S/C18H24O7/c1-6-24-17(20)11(3)14(19)9-12-8-13(22-4)10-15(23-5)16(12)18(21)25-7-2/h8,10-11H,6-7,9H2,1-5H3
InChIKeyUITNLXDDYLOJFB-UHFFFAOYSA-N
MW352.38 g/mol
LogP2.19
Rot. Bonds9

About ethyl 2-(4-ethoxy-3-methyl-2,4-dioxobutyl)-4,6-dimethoxybenzoate

ethyl 2-(4-ethoxy-3-methyl-2,4-dioxobutyl)-4,6-dimethoxybenzoate (PubChem CID 11739633) has the molecular formula C18H24O7 and a molecular weight of 352.38 g/mol. Its IUPAC name is ethyl 2-(4-ethoxy-3-methyl-2,4-dioxobutyl)-4,6-dimethoxybenzoate.

Molecular Properties

Compound Nameethyl 2-(4-ethoxy-3-methyl-2,4-dioxobutyl)-4,6-dimethoxybenzoate
PubChem CID11739633
Molecular FormulaC18H24O7
Molecular Weight352.38 g/mol
Exact Mass352.15
IUPAC Nameethyl 2-(4-ethoxy-3-methyl-2,4-dioxobutyl)-4,6-dimethoxybenzoate
SMILESCCOC(=O)c1c(CC(=O)C(C)C(=O)OCC)cc(OC)cc1OC
InChIInChI=1S/C18H24O7/c1-6-24-17(20)11(3)14(19)9-12-8-13(22-4)10-15(23-5)16(12)18(21)25-7-2/h8,10-11H,6-7,9H2,1-5H3
InChIKeyUITNLXDDYLOJFB-UHFFFAOYSA-N
XLogP2.19
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.38
LogP ≤ 52.19
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;1,3,5-trimethoxybenzene
CID 174557224
ethyl 2-fluoro-4,6-dimethoxybenzoate
CID 134644513
ethyl 2-(chloromethyl)-4-methoxy-6-tri(propan-2-yl)silyloxybenzoate
CID 102453799
ethyl 2-acetyloxy-6-(bromomethyl)-4-methoxybenzoate;ethyl 2-acetyloxy-4-methoxy-6-methylbenzoate
CID 162129376
diethyl 2,6-dimethyl-4-(2,4,6-trimethoxyphenyl)pyridine-3,5-dicarboxylate
CID 135122096
diethyl 2-methylpropanedioate;1,4-dimethoxybenzene
CID 174542706
3-amino-1-(2,4,6-trimethoxyphenyl)butan-1-one
CID 116915625
ethyl 4-iodo-2,6-dimethoxybenzoate
CID 22933011
ethyl 2-(chloromethyl)-4-fluoro-6-methoxybenzoate
CID 171019605
1-O-ethyl 4-O-methyl 2,6-dimethoxybenzene-1,4-dicarboxylate
CID 11402920
ethyl 2-[(2,4,6-trimethoxyphenyl)methylamino]propanoate
CID 61498510
(1-ethoxy-1-oxopropan-2-yl) 2-amino-3,5-dimethoxybenzoate
CID 115626344

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-ethoxy-3-methyl-2,4-dioxobutyl)-4,6-dimethoxybenzoate?
The IUPAC name of ethyl 2-(4-ethoxy-3-methyl-2,4-dioxobutyl)-4,6-dimethoxybenzoate (CID 11739633) is ethyl 2-(4-ethoxy-3-methyl-2,4-dioxobutyl)-4,6-dimethoxybenzoate.
What is the SMILES notation for ethyl 2-(4-ethoxy-3-methyl-2,4-dioxobutyl)-4,6-dimethoxybenzoate?
The canonical SMILES for ethyl 2-(4-ethoxy-3-methyl-2,4-dioxobutyl)-4,6-dimethoxybenzoate is CCOC(=O)c1c(CC(=O)C(C)C(=O)OCC)cc(OC)cc1OC.
What is the InChIKey of ethyl 2-(4-ethoxy-3-methyl-2,4-dioxobutyl)-4,6-dimethoxybenzoate?
The InChIKey is UITNLXDDYLOJFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24O7/c1-6-24-17(20)11(3)14(19)9-12-8-13(22-4)10-15(23-5)16(12)18(21)25-7-2/h8,10-11H,6-7,9H2,1-5H3.
What are the key properties of ethyl 2-(4-ethoxy-3-methyl-2,4-dioxobutyl)-4,6-dimethoxybenzoate?
ethyl 2-(4-ethoxy-3-methyl-2,4-dioxobutyl)-4,6-dimethoxybenzoate has a molecular weight of 352.38 g/mol, XLogP of 2.19, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-ethoxy-3-methyl-2,4-dioxobutyl)-4,6-dimethoxybenzoate is sourced from PubChem (CID 11739633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).