trimethyl pentane-1,2,5-tricarboxylate

C11H18O6 — CID 15312089

IUPACtrimethyl pentane-1,2,5-tricarboxylate
SMILESCOC(=O)CCCC(CC(=O)OC)C(=O)OC
InChIInChI=1S/C11H18O6/c1-15-9(12)6-4-5-8(11(14)17-3)7-10(13)16-2/h8H,4-7H2,1-3H3
InChIKeyZJGSUDWDINEPLX-UHFFFAOYSA-N
MW246.26 g/mol
LogP0.68
Rot. Bonds7

About trimethyl pentane-1,2,5-tricarboxylate

trimethyl pentane-1,2,5-tricarboxylate (PubChem CID 15312089) has the molecular formula C11H18O6 and a molecular weight of 246.26 g/mol. Its IUPAC name is trimethyl pentane-1,2,5-tricarboxylate.

Molecular Properties

Compound Nametrimethyl pentane-1,2,5-tricarboxylate
PubChem CID15312089
Molecular FormulaC11H18O6
Molecular Weight246.26 g/mol
Exact Mass246.11
IUPAC Nametrimethyl pentane-1,2,5-tricarboxylate
SMILESCOC(=O)CCCC(CC(=O)OC)C(=O)OC
InChIInChI=1S/C11H18O6/c1-15-9(12)6-4-5-8(11(14)17-3)7-10(13)16-2/h8H,4-7H2,1-3H3
InChIKeyZJGSUDWDINEPLX-UHFFFAOYSA-N
XLogP0.68
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.26
LogP ≤ 50.68
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 1,4-cyclohexanedicarboxylate
CID 7198
Cyclohexanecarboxylic acid, 4-methyl-, methyl ester
CID 170993
rel-1,2-Dimethyl (1S,2R)-1,2-cyclohexanedicarboxylate
CID 642993
Dimethyl cyclohexane-1,2-dicarboxylate
CID 286462
Methyl 4-methyloctanoate
CID 519186
Diethyl 1,2-cyclopentanedicarboxylate
CID 3021700
3-Methoxycarbonyl-2-methylnonanoic acid
CID 44406706
Formyl 3,5-dimethyl-dodecanoate
CID 56935975
1,2-Cyclopentanedicarboxylic acid, dimethyl ester
CID 144294
Methyl 5-methylheptanoate
CID 13218083
2-(2-Methoxyethyl)hexanedioic acid
CID 88217254
(1-Methylpentyl)succinate
CID 9543269

Frequently Asked Questions

What is the IUPAC name of trimethyl pentane-1,2,5-tricarboxylate?
The IUPAC name of trimethyl pentane-1,2,5-tricarboxylate (CID 15312089) is trimethyl pentane-1,2,5-tricarboxylate.
What is the SMILES notation for trimethyl pentane-1,2,5-tricarboxylate?
The canonical SMILES for trimethyl pentane-1,2,5-tricarboxylate is COC(=O)CCCC(CC(=O)OC)C(=O)OC.
What is the InChIKey of trimethyl pentane-1,2,5-tricarboxylate?
The InChIKey is ZJGSUDWDINEPLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O6/c1-15-9(12)6-4-5-8(11(14)17-3)7-10(13)16-2/h8H,4-7H2,1-3H3.
What are the key properties of trimethyl pentane-1,2,5-tricarboxylate?
trimethyl pentane-1,2,5-tricarboxylate has a molecular weight of 246.26 g/mol, XLogP of 0.68, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl pentane-1,2,5-tricarboxylate is sourced from PubChem (CID 15312089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).