trimethyl 2-acetyloxypropane-1,2,3-tricarboxylate

C11H16O8 — CID 14718306

IUPACtrimethyl 2-acetyloxypropane-1,2,3-tricarboxylate
SMILESCOC(=O)CC(CC(=O)OC)(OC(C)=O)C(=O)OC
InChIInChI=1S/C11H16O8/c1-7(12)19-11(10(15)18-4,5-8(13)16-2)6-9(14)17-3/h5-6H2,1-4H3
InChIKeyPUEPHSLYDZOFED-UHFFFAOYSA-N
MW276.24 g/mol
LogP-0.41
Rot. Bonds6

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

trimethyl 2-acetyloxypropane-1,2,3-tricarboxylate (PubChem CID 14718306) has the molecular formula C11H16O8 and a molecular weight of 276.24 g/mol. Its IUPAC name is trimethyl 2-acetyloxypropane-1,2,3-tricarboxylate.

Molecular Properties

Compound Nametrimethyl 2-acetyloxypropane-1,2,3-tricarboxylate
PubChem CID14718306
Molecular FormulaC11H16O8
Molecular Weight276.24 g/mol
Exact Mass276.08
IUPAC Nametrimethyl 2-acetyloxypropane-1,2,3-tricarboxylate
SMILESCOC(=O)CC(CC(=O)OC)(OC(C)=O)C(=O)OC
InChIInChI=1S/C11H16O8/c1-7(12)19-11(10(15)18-4,5-8(13)16-2)6-9(14)17-3/h5-6H2,1-4H3
InChIKeyPUEPHSLYDZOFED-UHFFFAOYSA-N
XLogP-0.41
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.24
LogP ≤ 5-0.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

Acetyl Tributyl Citrate
CID 6505
Triethyl Citrate
CID 6506
Acetyl Triethyl Citrate
CID 6504
Trimethyl citrate
CID 74112
Butyryl trihexyl citrate
CID 133914
Diethyl Citrate
CID 15384083
Trihexyl acetylcitrate
CID 90617
Acetyl Trioctyl Citrate
CID 101632
1,2-Dimethyl 2-hydroxy-1,2,3-propanetricarboxylate
CID 253213
Triisopropyl Citrate
CID 9905074
Tripropyl citrate
CID 74113
1,2-Dibutyl citrate
CID 14334932

Frequently Asked Questions

What is the IUPAC name of trimethyl 2-acetyloxypropane-1,2,3-tricarboxylate?
The IUPAC name of trimethyl 2-acetyloxypropane-1,2,3-tricarboxylate (CID 14718306) is trimethyl 2-acetyloxypropane-1,2,3-tricarboxylate.
What is the SMILES notation for trimethyl 2-acetyloxypropane-1,2,3-tricarboxylate?
The canonical SMILES for trimethyl 2-acetyloxypropane-1,2,3-tricarboxylate is COC(=O)CC(CC(=O)OC)(OC(C)=O)C(=O)OC.
What is the InChIKey of trimethyl 2-acetyloxypropane-1,2,3-tricarboxylate?
The InChIKey is PUEPHSLYDZOFED-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O8/c1-7(12)19-11(10(15)18-4,5-8(13)16-2)6-9(14)17-3/h5-6H2,1-4H3.
What are the key properties of trimethyl 2-acetyloxypropane-1,2,3-tricarboxylate?
trimethyl 2-acetyloxypropane-1,2,3-tricarboxylate has a molecular weight of 276.24 g/mol, XLogP of -0.41, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl 2-acetyloxypropane-1,2,3-tricarboxylate is sourced from PubChem (CID 14718306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).