2-methylbutan-2-yl 2-ethyl-3,4,5,6-tetraoxohexanoate

C13H18O6 — CID 174625127

IUPAC2-methylbutan-2-yl 2-ethyl-3,4,5,6-tetraoxohexanoate
SMILESCCC(C(=O)OC(C)(C)CC)C(=O)C(=O)C(=O)C=O
InChIInChI=1S/C13H18O6/c1-5-8(10(16)11(17)9(15)7-14)12(18)19-13(3,4)6-2/h7-8H,5-6H2,1-4H3
InChIKeyJEVUWXKQNPHCGM-UHFFFAOYSA-N
MW270.28 g/mol
LogP0.65
Rot. Bonds8

About 2-methylbutan-2-yl 2-ethyl-3,4,5,6-tetraoxohexanoate

2-methylbutan-2-yl 2-ethyl-3,4,5,6-tetraoxohexanoate (PubChem CID 174625127) has the molecular formula C13H18O6 and a molecular weight of 270.28 g/mol. Its IUPAC name is 2-methylbutan-2-yl 2-ethyl-3,4,5,6-tetraoxohexanoate.

Molecular Properties

Compound Name2-methylbutan-2-yl 2-ethyl-3,4,5,6-tetraoxohexanoate
PubChem CID174625127
Molecular FormulaC13H18O6
Molecular Weight270.28 g/mol
Exact Mass270.11
IUPAC Name2-methylbutan-2-yl 2-ethyl-3,4,5,6-tetraoxohexanoate
SMILESCCC(C(=O)OC(C)(C)CC)C(=O)C(=O)C(=O)C=O
InChIInChI=1S/C13H18O6/c1-5-8(10(16)11(17)9(15)7-14)12(18)19-13(3,4)6-2/h7-8H,5-6H2,1-4H3
InChIKeyJEVUWXKQNPHCGM-UHFFFAOYSA-N
XLogP0.65
TPSA94.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.28
LogP ≤ 50.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 2-methylbutan-2-yl 2-ethyl-3,4,5,6-tetraoxohexanoate 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

bis(2-methylbutan-2-yl) 2-aminopropanedioate
CID 141226339
2-methylbutan-2-yl 2-chloropropanoate
CID 523714
2-(2-methylbutan-2-yloxycarbonyl)decanoic acid
CID 171781427
2-methylbutan-2-yl (2S)-2-cyano-2-iodoacetate
CID 89201162
bis(2-methylbutan-2-yl) 2-(2-methylbutan-2-ylperoxymethyl)butanedioate
CID 58846952
2-methylbutan-2-yl 2-methyl-3-(oxiran-2-yl)propanoate
CID 155484065
2-methylbutan-2-yl carbonochloridate
CID 15051328
2,4-dimethylpentan-2-yl 2-methylbutanoate
CID 121443885
tert-butyl 2-ethyl-3-oxobutanoate;dimethylphosphane
CID 174607733
4-hydroxy-2,3-dioxohexanal
CID 175835791
methoxycarbonyl 2-methylbutan-2-yl carbonate
CID 170252146
2-ethylpentyl 2-methylbutan-2-yl carbonate
CID 139479516

Frequently Asked Questions

What is the IUPAC name of 2-methylbutan-2-yl 2-ethyl-3,4,5,6-tetraoxohexanoate?
The IUPAC name of 2-methylbutan-2-yl 2-ethyl-3,4,5,6-tetraoxohexanoate (CID 174625127) is 2-methylbutan-2-yl 2-ethyl-3,4,5,6-tetraoxohexanoate.
What is the SMILES notation for 2-methylbutan-2-yl 2-ethyl-3,4,5,6-tetraoxohexanoate?
The canonical SMILES for 2-methylbutan-2-yl 2-ethyl-3,4,5,6-tetraoxohexanoate is CCC(C(=O)OC(C)(C)CC)C(=O)C(=O)C(=O)C=O.
What is the InChIKey of 2-methylbutan-2-yl 2-ethyl-3,4,5,6-tetraoxohexanoate?
The InChIKey is JEVUWXKQNPHCGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O6/c1-5-8(10(16)11(17)9(15)7-14)12(18)19-13(3,4)6-2/h7-8H,5-6H2,1-4H3.
What are the key properties of 2-methylbutan-2-yl 2-ethyl-3,4,5,6-tetraoxohexanoate?
2-methylbutan-2-yl 2-ethyl-3,4,5,6-tetraoxohexanoate has a molecular weight of 270.28 g/mol, XLogP of 0.65, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylbutan-2-yl 2-ethyl-3,4,5,6-tetraoxohexanoate is sourced from PubChem (CID 174625127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).