trimethyl propane-1,2,3-tricarboxylate

C9H14O6 — CID 581486

IUPACtrimethyl propane-1,2,3-tricarboxylate
SMILESCOC(=O)CC(CC(=O)OC)C(=O)OC
InChIInChI=1S/C9H14O6/c1-13-7(10)4-6(9(12)15-3)5-8(11)14-2/h6H,4-5H2,1-3H3
InChIKeyIXINWTSBOAMACD-UHFFFAOYSA-N
MW218.20 g/mol
LogP-0.10
Rot. Bonds5

About trimethyl propane-1,2,3-tricarboxylate

trimethyl propane-1,2,3-tricarboxylate (PubChem CID 581486) has the molecular formula C9H14O6 and a molecular weight of 218.20 g/mol. Its IUPAC name is trimethyl propane-1,2,3-tricarboxylate.

Molecular Properties

Compound Nametrimethyl propane-1,2,3-tricarboxylate
PubChem CID581486
Molecular FormulaC9H14O6
Molecular Weight218.20 g/mol
Exact Mass218.08
IUPAC Nametrimethyl propane-1,2,3-tricarboxylate
SMILESCOC(=O)CC(CC(=O)OC)C(=O)OC
InChIInChI=1S/C9H14O6/c1-13-7(10)4-6(9(12)15-3)5-8(11)14-2/h6H,4-5H2,1-3H3
InChIKeyIXINWTSBOAMACD-UHFFFAOYSA-N
XLogP-0.10
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.20
LogP ≤ 5-0.10
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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Related Compounds

Dimethyl methylglutarate
CID 118086
Dimethyl (1R,2S)-cyclopropane-1,2-dicarboxylate
CID 642979
1,2-Dimethyl cyclopropane-1,2-dicarboxylate
CID 2724542
Dimethyl trans-1,2-cyclopropanedicarboxylate
CID 6429599
Dimethyl ethylsuccinate
CID 85673
3-(Ethoxycarbonyl)pentanedioic acid
CID 122714131
Dimethyl 2,4-dimethylpentanedioate
CID 137437
Dibutyl 3-methylpentanedioate
CID 41695
Dimethyl 3-methylglutarate
CID 519624
Diethyl cyclopropane-1,2-dicarboxylate
CID 89350
Tripropyl propane-1,2,3-tricarboxylate
CID 220124
Tripentyl propane-1,2,3-tricarboxylate
CID 220122

Frequently Asked Questions

What is the IUPAC name of trimethyl propane-1,2,3-tricarboxylate?
The IUPAC name of trimethyl propane-1,2,3-tricarboxylate (CID 581486) is trimethyl propane-1,2,3-tricarboxylate.
What is the SMILES notation for trimethyl propane-1,2,3-tricarboxylate?
The canonical SMILES for trimethyl propane-1,2,3-tricarboxylate is COC(=O)CC(CC(=O)OC)C(=O)OC.
What is the InChIKey of trimethyl propane-1,2,3-tricarboxylate?
The InChIKey is IXINWTSBOAMACD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O6/c1-13-7(10)4-6(9(12)15-3)5-8(11)14-2/h6H,4-5H2,1-3H3.
What are the key properties of trimethyl propane-1,2,3-tricarboxylate?
trimethyl propane-1,2,3-tricarboxylate has a molecular weight of 218.20 g/mol, XLogP of -0.10, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl propane-1,2,3-tricarboxylate is sourced from PubChem (CID 581486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).