tetraethyl 3-acetyl-1-methylhexane-1,1,5,5-tetracarboxylate

C21H34O9 — CID 134899708

IUPACtetraethyl 3-acetyl-1-methylhexane-1,1,5,5-tetracarboxylate
SMILESCCOC(=O)C(C)(CC(CC(C)(C(=O)OCC)C(=O)OCC)C(C)=O)C(=O)OCC
InChIInChI=1S/C21H34O9/c1-8-27-16(23)20(6,17(24)28-9-2)12-15(14(5)22)13-21(7,18(25)29-10-3)19(26)30-11-4/h15H,8-13H2,1-7H3
InChIKeyAUGAOMKGBYCCNE-UHFFFAOYSA-N
MW430.49 g/mol
LogP2.24
Rot. Bonds13

About tetraethyl 3-acetyl-1-methylhexane-1,1,5,5-tetracarboxylate

tetraethyl 3-acetyl-1-methylhexane-1,1,5,5-tetracarboxylate (PubChem CID 134899708) has the molecular formula C21H34O9 and a molecular weight of 430.49 g/mol. Its IUPAC name is tetraethyl 3-acetyl-1-methylhexane-1,1,5,5-tetracarboxylate.

Molecular Properties

Compound Nametetraethyl 3-acetyl-1-methylhexane-1,1,5,5-tetracarboxylate
PubChem CID134899708
Molecular FormulaC21H34O9
Molecular Weight430.49 g/mol
Exact Mass430.22
IUPAC Nametetraethyl 3-acetyl-1-methylhexane-1,1,5,5-tetracarboxylate
SMILESCCOC(=O)C(C)(CC(CC(C)(C(=O)OCC)C(=O)OCC)C(C)=O)C(=O)OCC
InChIInChI=1S/C21H34O9/c1-8-27-16(23)20(6,17(24)28-9-2)12-15(14(5)22)13-21(7,18(25)29-10-3)19(26)30-11-4/h15H,8-13H2,1-7H3
InChIKeyAUGAOMKGBYCCNE-UHFFFAOYSA-N
XLogP2.24
TPSA122.27 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.49
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1,1-Diethyl 4-oxocyclohexane-1,1-dicarboxylate
CID 2776071
Diethyl methyl(3-oxocyclohexyl)malonate
CID 103616
Ethyl 2-oxo-1-(3-oxobutyl)cyclohexane-1-carboxylate
CID 301504
1,3-Diethyl 2-(3-oxocyclohexyl)propanedioate
CID 317049
Ethyl 1-acetyl-4-oxocyclohexane-1-carboxylate
CID 12522245
[(4S,5R,6S,8S)-4,6,8-trimethyl-3,7-dioxodecan-5-yl] (2S)-2-methyl-3-oxopentanoate
CID 163073103
[(4R,5R,6R,8R)-4,6,8-trimethyl-3,7-dioxodecan-5-yl] (2S)-2-methyl-3-oxopentanoate
CID 163073104
Diethyl 2,2-dipentylmalonate
CID 249301
Diethyl 2,2-dihexylmalonate
CID 599758
2-Methylpropyl 2-oxo-1-(3-oxobutyl)cyclopentane-1-carboxylate
CID 397722
Hexamethyl pentane-1,1,3,3,5,5-hexacarboxylate
CID 4004305
Hexaethyl pentane-1,1,3,3,5,5-hexacarboxylate
CID 13616515

Frequently Asked Questions

What is the IUPAC name of tetraethyl 3-acetyl-1-methylhexane-1,1,5,5-tetracarboxylate?
The IUPAC name of tetraethyl 3-acetyl-1-methylhexane-1,1,5,5-tetracarboxylate (CID 134899708) is tetraethyl 3-acetyl-1-methylhexane-1,1,5,5-tetracarboxylate.
What is the SMILES notation for tetraethyl 3-acetyl-1-methylhexane-1,1,5,5-tetracarboxylate?
The canonical SMILES for tetraethyl 3-acetyl-1-methylhexane-1,1,5,5-tetracarboxylate is CCOC(=O)C(C)(CC(CC(C)(C(=O)OCC)C(=O)OCC)C(C)=O)C(=O)OCC.
What is the InChIKey of tetraethyl 3-acetyl-1-methylhexane-1,1,5,5-tetracarboxylate?
The InChIKey is AUGAOMKGBYCCNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34O9/c1-8-27-16(23)20(6,17(24)28-9-2)12-15(14(5)22)13-21(7,18(25)29-10-3)19(26)30-11-4/h15H,8-13H2,1-7H3.
What are the key properties of tetraethyl 3-acetyl-1-methylhexane-1,1,5,5-tetracarboxylate?
tetraethyl 3-acetyl-1-methylhexane-1,1,5,5-tetracarboxylate has a molecular weight of 430.49 g/mol, XLogP of 2.24, 13 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tetraethyl 3-acetyl-1-methylhexane-1,1,5,5-tetracarboxylate is sourced from PubChem (CID 134899708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).