1-O,5-O-ditert-butyl 3-O-ethyl 3-acetylpentane-1,3,5-tricarboxylate

C20H34O7 — CID 59379790

IUPAC1-O,5-O-ditert-butyl 3-O-ethyl 3-acetylpentane-1,3,5-tricarboxylate
SMILESCCOC(=O)C(CCC(=O)OC(C)(C)C)(CCC(=O)OC(C)(C)C)C(C)=O
InChIInChI=1S/C20H34O7/c1-9-25-17(24)20(14(2)21,12-10-15(22)26-18(3,4)5)13-11-16(23)27-19(6,7)8/h9-13H2,1-8H3
InChIKeyJPDRHLKXKNTYQF-UHFFFAOYSA-N
MW386.49 g/mol
LogP3.37
Rot. Bonds9

About 1-O,5-O-ditert-butyl 3-O-ethyl 3-acetylpentane-1,3,5-tricarboxylate

1-O,5-O-ditert-butyl 3-O-ethyl 3-acetylpentane-1,3,5-tricarboxylate (PubChem CID 59379790) has the molecular formula C20H34O7 and a molecular weight of 386.49 g/mol. Its IUPAC name is 1-O,5-O-ditert-butyl 3-O-ethyl 3-acetylpentane-1,3,5-tricarboxylate.

Molecular Properties

Compound Name1-O,5-O-ditert-butyl 3-O-ethyl 3-acetylpentane-1,3,5-tricarboxylate
PubChem CID59379790
Molecular FormulaC20H34O7
Molecular Weight386.49 g/mol
Exact Mass386.23
IUPAC Name1-O,5-O-ditert-butyl 3-O-ethyl 3-acetylpentane-1,3,5-tricarboxylate
SMILESCCOC(=O)C(CCC(=O)OC(C)(C)C)(CCC(=O)OC(C)(C)C)C(C)=O
InChIInChI=1S/C20H34O7/c1-9-25-17(24)20(14(2)21,12-10-15(22)26-18(3,4)5)13-11-16(23)27-19(6,7)8/h9-13H2,1-8H3
InChIKeyJPDRHLKXKNTYQF-UHFFFAOYSA-N
XLogP3.37
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.49
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

tert-butyl prop-2-enoate;1-O,5-O-ditert-butyl 3-O-ethyl 3-acetylpentane-1,3,5-tricarboxylate;ethyl 3-oxobutanoate
CID 158748387
3-O-[3-[2-acetyl-5-methoxy-2-(3-methoxy-3-oxopropyl)-5-oxopentanoyl]oxy-2,2-dimethylpropyl] 1-O,5-O-dimethyl 3-acetylpentane-1,3,5-tricarboxylate
CID 21079449
4-acetyl-4-ethoxycarbonyloctanoic acid
CID 12823714
2-ethoxycarbonyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pentanoic acid
CID 170992960
diethyl (2R)-2-acetyl-2-aminopentanedioate
CID 139979489
ethyl 2-acetyl-4-oxo-2-(2-oxopropyl)pentanoate
CID 13025253
2-O-ethyl 1-O,3-O-dimethyl 2-acetylpropane-1,2,3-tricarboxylate
CID 14911858
tetraethyl propane-1,1,1,3-tetracarboxylate
CID 90920632
1-O-ethyl 5-O-methyl 2-acetyl-2-benzylpentanedioate
CID 12593984
ethyl 4,4-diethoxypentanoate
CID 523027
ethyl 4,4-dihydroxypentanoate
CID 123268886
4-O-tert-butyl 1-O-(3,3-dimethylbutyl) butanedioate
CID 59660279

Frequently Asked Questions

What is the IUPAC name of 1-O,5-O-ditert-butyl 3-O-ethyl 3-acetylpentane-1,3,5-tricarboxylate?
The IUPAC name of 1-O,5-O-ditert-butyl 3-O-ethyl 3-acetylpentane-1,3,5-tricarboxylate (CID 59379790) is 1-O,5-O-ditert-butyl 3-O-ethyl 3-acetylpentane-1,3,5-tricarboxylate.
What is the SMILES notation for 1-O,5-O-ditert-butyl 3-O-ethyl 3-acetylpentane-1,3,5-tricarboxylate?
The canonical SMILES for 1-O,5-O-ditert-butyl 3-O-ethyl 3-acetylpentane-1,3,5-tricarboxylate is CCOC(=O)C(CCC(=O)OC(C)(C)C)(CCC(=O)OC(C)(C)C)C(C)=O.
What is the InChIKey of 1-O,5-O-ditert-butyl 3-O-ethyl 3-acetylpentane-1,3,5-tricarboxylate?
The InChIKey is JPDRHLKXKNTYQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34O7/c1-9-25-17(24)20(14(2)21,12-10-15(22)26-18(3,4)5)13-11-16(23)27-19(6,7)8/h9-13H2,1-8H3.
What are the key properties of 1-O,5-O-ditert-butyl 3-O-ethyl 3-acetylpentane-1,3,5-tricarboxylate?
1-O,5-O-ditert-butyl 3-O-ethyl 3-acetylpentane-1,3,5-tricarboxylate has a molecular weight of 386.49 g/mol, XLogP of 3.37, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O,5-O-ditert-butyl 3-O-ethyl 3-acetylpentane-1,3,5-tricarboxylate is sourced from PubChem (CID 59379790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).