2-[3-methyl-2,2-di(propan-2-yl)butanoyl]oxypropane-1,2,3-tricarboxylic acid

C17H28O8 — CID 87719277

About 2-[3-methyl-2,2-di(propan-2-yl)butanoyl]oxypropane-1,2,3-tricarboxylic acid

2-[3-methyl-2,2-di(propan-2-yl)butanoyl]oxypropane-1,2,3-tricarboxylic acid (PubChem CID 87719277) has the molecular formula C17H28O8 and a molecular weight of 360.40 g/mol. Its IUPAC name is 2-[3-methyl-2,2-di(propan-2-yl)butanoyl]oxypropane-1,2,3-tricarboxylic acid.

Molecular Properties

• Compound Name: 2-[3-methyl-2,2-di(propan-2-yl)butanoyl]oxypropane-1,2,3-tricarboxylic acid
• PubChem CID: 87719277
• Molecular Formula: C17H28O8
• Molecular Weight: 360.40 g/mol
• Exact Mass: 360.18
• IUPAC Name: 2-[3-methyl-2,2-di(propan-2-yl)butanoyl]oxypropane-1,2,3-tricarboxylic acid
• SMILES: CC(C)C(C(=O)OC(CC(=O)O)(CC(=O)O)C(=O)O)(C(C)C)C(C)C
• InChI: InChI=1S/C17H28O8/c1-9(2)17(10(3)4,11(5)6)15(24)25-16(14(22)23,7-12(18)19)8-13(20)21/h9-11H,7-8H2,1-6H3,(H,18,19)(H,20,21)(H,22,23)
• InChIKey: FQJQIHQLHOERAV-UHFFFAOYSA-N
• XLogP: 2.26
• TPSA: 138.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	360.40
LogP ≤ 5	2.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[3-methyl-2,2-di(propan-2-yl)butanoyl]oxypropane-1,2,3-tricarboxylic acid?

The IUPAC name of 2-[3-methyl-2,2-di(propan-2-yl)butanoyl]oxypropane-1,2,3-tricarboxylic acid (CID 87719277) is 2-[3-methyl-2,2-di(propan-2-yl)butanoyl]oxypropane-1,2,3-tricarboxylic acid.

What is the SMILES notation for 2-[3-methyl-2,2-di(propan-2-yl)butanoyl]oxypropane-1,2,3-tricarboxylic acid?

The canonical SMILES for 2-[3-methyl-2,2-di(propan-2-yl)butanoyl]oxypropane-1,2,3-tricarboxylic acid is CC(C)C(C(=O)OC(CC(=O)O)(CC(=O)O)C(=O)O)(C(C)C)C(C)C.

What is the InChIKey of 2-[3-methyl-2,2-di(propan-2-yl)butanoyl]oxypropane-1,2,3-tricarboxylic acid?

The InChIKey is FQJQIHQLHOERAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O8/c1-9(2)17(10(3)4,11(5)6)15(24)25-16(14(22)23,7-12(18)19)8-13(20)21/h9-11H,7-8H2,1-6H3,(H,18,19)(H,20,21)(H,22,23).

What are the key properties of 2-[3-methyl-2,2-di(propan-2-yl)butanoyl]oxypropane-1,2,3-tricarboxylic acid?

2-[3-methyl-2,2-di(propan-2-yl)butanoyl]oxypropane-1,2,3-tricarboxylic acid has a molecular weight of 360.40 g/mol, XLogP of 2.26, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-methyl-2,2-di(propan-2-yl)butanoyl]oxypropane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 87719277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).