trimethyl butane-1,2,4-tricarboxylate

C10H16O6 — CID 543737

IUPACtrimethyl butane-1,2,4-tricarboxylate
SMILESCOC(=O)CCC(CC(=O)OC)C(=O)OC
InChIInChI=1S/C10H16O6/c1-14-8(11)5-4-7(10(13)16-3)6-9(12)15-2/h7H,4-6H2,1-3H3
InChIKeyDVHJCQNSPXZHEC-UHFFFAOYSA-N
MW232.23 g/mol
LogP0.29
Rot. Bonds6

About trimethyl butane-1,2,4-tricarboxylate

trimethyl butane-1,2,4-tricarboxylate (PubChem CID 543737) has the molecular formula C10H16O6 and a molecular weight of 232.23 g/mol. Its IUPAC name is trimethyl butane-1,2,4-tricarboxylate.

Molecular Properties

Compound Nametrimethyl butane-1,2,4-tricarboxylate
PubChem CID543737
Molecular FormulaC10H16O6
Molecular Weight232.23 g/mol
Exact Mass232.09
IUPAC Nametrimethyl butane-1,2,4-tricarboxylate
SMILESCOC(=O)CCC(CC(=O)OC)C(=O)OC
InChIInChI=1S/C10H16O6/c1-14-8(11)5-4-7(10(13)16-3)6-9(12)15-2/h7H,4-6H2,1-3H3
InChIKeyDVHJCQNSPXZHEC-UHFFFAOYSA-N
XLogP0.29
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.23
LogP ≤ 50.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of trimethyl butane-1,2,4-tricarboxylate?
The IUPAC name of trimethyl butane-1,2,4-tricarboxylate (CID 543737) is trimethyl butane-1,2,4-tricarboxylate.
What is the SMILES notation for trimethyl butane-1,2,4-tricarboxylate?
The canonical SMILES for trimethyl butane-1,2,4-tricarboxylate is COC(=O)CCC(CC(=O)OC)C(=O)OC.
What is the InChIKey of trimethyl butane-1,2,4-tricarboxylate?
The InChIKey is DVHJCQNSPXZHEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O6/c1-14-8(11)5-4-7(10(13)16-3)6-9(12)15-2/h7H,4-6H2,1-3H3.
What are the key properties of trimethyl butane-1,2,4-tricarboxylate?
trimethyl butane-1,2,4-tricarboxylate has a molecular weight of 232.23 g/mol, XLogP of 0.29, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl butane-1,2,4-tricarboxylate is sourced from PubChem (CID 543737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).