trimethyl 2-hydroxybutane-1,2,3-tricarboxylate

C10H16O7 — CID 593784

IUPACtrimethyl 2-hydroxybutane-1,2,3-tricarboxylate
SMILESCOC(=O)CC(O)(C(=O)OC)C(C)C(=O)OC
InChIInChI=1S/C10H16O7/c1-6(8(12)16-3)10(14,9(13)17-4)5-7(11)15-2/h6,14H,5H2,1-4H3
InChIKeyPGBQGAKMUFDUSD-UHFFFAOYSA-N
MW248.23 g/mol
LogP-0.74
Rot. Bonds5

About trimethyl 2-hydroxybutane-1,2,3-tricarboxylate

trimethyl 2-hydroxybutane-1,2,3-tricarboxylate (PubChem CID 593784) has the molecular formula C10H16O7 and a molecular weight of 248.23 g/mol. Its IUPAC name is trimethyl 2-hydroxybutane-1,2,3-tricarboxylate.

Molecular Properties

Compound Nametrimethyl 2-hydroxybutane-1,2,3-tricarboxylate
PubChem CID593784
Molecular FormulaC10H16O7
Molecular Weight248.23 g/mol
Exact Mass248.09
IUPAC Nametrimethyl 2-hydroxybutane-1,2,3-tricarboxylate
SMILESCOC(=O)CC(O)(C(=O)OC)C(C)C(=O)OC
InChIInChI=1S/C10H16O7/c1-6(8(12)16-3)10(14,9(13)17-4)5-7(11)15-2/h6,14H,5H2,1-4H3
InChIKeyPGBQGAKMUFDUSD-UHFFFAOYSA-N
XLogP-0.74
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.23
LogP ≤ 5-0.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 2-hydroxybutane-1,2,3-tricarboxylate?
The IUPAC name of trimethyl 2-hydroxybutane-1,2,3-tricarboxylate (CID 593784) is trimethyl 2-hydroxybutane-1,2,3-tricarboxylate.
What is the SMILES notation for trimethyl 2-hydroxybutane-1,2,3-tricarboxylate?
The canonical SMILES for trimethyl 2-hydroxybutane-1,2,3-tricarboxylate is COC(=O)CC(O)(C(=O)OC)C(C)C(=O)OC.
What is the InChIKey of trimethyl 2-hydroxybutane-1,2,3-tricarboxylate?
The InChIKey is PGBQGAKMUFDUSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O7/c1-6(8(12)16-3)10(14,9(13)17-4)5-7(11)15-2/h6,14H,5H2,1-4H3.
What are the key properties of trimethyl 2-hydroxybutane-1,2,3-tricarboxylate?
trimethyl 2-hydroxybutane-1,2,3-tricarboxylate has a molecular weight of 248.23 g/mol, XLogP of -0.74, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl 2-hydroxybutane-1,2,3-tricarboxylate is sourced from PubChem (CID 593784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).