3-ethyl-4-hydroxyheptane-2,3,4-tricarboxylic acid;triethyl 2-hydroxypropane-1,2,3-tricarboxylate

C24H40O14 — CID 87444139

About 3-ethyl-4-hydroxyheptane-2,3,4-tricarboxylic acid;triethyl 2-hydroxypropane-1,2,3-tricarboxylate

3-ethyl-4-hydroxyheptane-2,3,4-tricarboxylic acid;triethyl 2-hydroxypropane-1,2,3-tricarboxylate (PubChem CID 87444139) has the molecular formula C24H40O14 and a molecular weight of 552.57 g/mol. Its IUPAC name is 3-ethyl-4-hydroxyheptane-2,3,4-tricarboxylic acid;triethyl 2-hydroxypropane-1,2,3-tricarboxylate.

Molecular Properties

• Compound Name: 3-ethyl-4-hydroxyheptane-2,3,4-tricarboxylic acid;triethyl 2-hydroxypropane-1,2,3-tricarboxylate
• PubChem CID: 87444139
• Molecular Formula: C24H40O14
• Molecular Weight: 552.57 g/mol
• Exact Mass: 552.24
• IUPAC Name: 3-ethyl-4-hydroxyheptane-2,3,4-tricarboxylic acid;triethyl 2-hydroxypropane-1,2,3-tricarboxylate
• SMILES: CCC(C(=O)O)C(O)(C(=O)O)C(CC)(CC)C(=O)O.CCOC(=O)CC(O)(CC(=O)OCC)C(=O)OCC
• InChI: InChI=1S/2C12H20O7/c1-4-17-9(13)7-12(16,11(15)19-6-3)8-10(14)18-5-2;1-4-7(8(13)14)12(19,10(17)18)11(5-2,6-3)9(15)16/h16H,4-8H2,1-3H3;7,19H,4-6H2,1-3H3,(H,13,14)(H,15,16)(H,17,18)
• InChIKey: DHXFNHQWXMSCBB-UHFFFAOYSA-N
• XLogP: 0.99
• TPSA: 231.26 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.57
LogP ≤ 5	0.99
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-4-hydroxyheptane-2,3,4-tricarboxylic acid;triethyl 2-hydroxypropane-1,2,3-tricarboxylate?

The IUPAC name of 3-ethyl-4-hydroxyheptane-2,3,4-tricarboxylic acid;triethyl 2-hydroxypropane-1,2,3-tricarboxylate (CID 87444139) is 3-ethyl-4-hydroxyheptane-2,3,4-tricarboxylic acid;triethyl 2-hydroxypropane-1,2,3-tricarboxylate.

What is the SMILES notation for 3-ethyl-4-hydroxyheptane-2,3,4-tricarboxylic acid;triethyl 2-hydroxypropane-1,2,3-tricarboxylate?

The canonical SMILES for 3-ethyl-4-hydroxyheptane-2,3,4-tricarboxylic acid;triethyl 2-hydroxypropane-1,2,3-tricarboxylate is CCC(C(=O)O)C(O)(C(=O)O)C(CC)(CC)C(=O)O.CCOC(=O)CC(O)(CC(=O)OCC)C(=O)OCC.

What is the InChIKey of 3-ethyl-4-hydroxyheptane-2,3,4-tricarboxylic acid;triethyl 2-hydroxypropane-1,2,3-tricarboxylate?

The InChIKey is DHXFNHQWXMSCBB-UHFFFAOYSA-N. The full InChI is InChI=1S/2C12H20O7/c1-4-17-9(13)7-12(16,11(15)19-6-3)8-10(14)18-5-2;1-4-7(8(13)14)12(19,10(17)18)11(5-2,6-3)9(15)16/h16H,4-8H2,1-3H3;7,19H,4-6H2,1-3H3,(H,13,14)(H,15,16)(H,17,18).

What are the key properties of 3-ethyl-4-hydroxyheptane-2,3,4-tricarboxylic acid;triethyl 2-hydroxypropane-1,2,3-tricarboxylate?

3-ethyl-4-hydroxyheptane-2,3,4-tricarboxylic acid;triethyl 2-hydroxypropane-1,2,3-tricarboxylate has a molecular weight of 552.57 g/mol, XLogP of 0.99, 16 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-ethyl-4-hydroxyheptane-2,3,4-tricarboxylic acid;triethyl 2-hydroxypropane-1,2,3-tricarboxylate is sourced from PubChem (CID 87444139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).