tripropan-2-yl 2-acetyloxypropane-1,2,3-tricarboxylate

C17H28O8 — CID 3023502

IUPACtripropan-2-yl 2-acetyloxypropane-1,2,3-tricarboxylate
SMILESCC(=O)OC(CC(=O)OC(C)C)(CC(=O)OC(C)C)C(=O)OC(C)C
InChIInChI=1S/C17H28O8/c1-10(2)22-14(19)8-17(25-13(7)18,16(21)24-12(5)6)9-15(20)23-11(3)4/h10-12H,8-9H2,1-7H3
InChIKeyUSDPICIEGXFKEJ-UHFFFAOYSA-N
MW360.40 g/mol
LogP1.92
Rot. Bonds9

About tripropan-2-yl 2-acetyloxypropane-1,2,3-tricarboxylate

tripropan-2-yl 2-acetyloxypropane-1,2,3-tricarboxylate (PubChem CID 3023502) has the molecular formula C17H28O8 and a molecular weight of 360.40 g/mol. Its IUPAC name is tripropan-2-yl 2-acetyloxypropane-1,2,3-tricarboxylate.

Molecular Properties

Compound Nametripropan-2-yl 2-acetyloxypropane-1,2,3-tricarboxylate
PubChem CID3023502
Molecular FormulaC17H28O8
Molecular Weight360.40 g/mol
Exact Mass360.18
IUPAC Nametripropan-2-yl 2-acetyloxypropane-1,2,3-tricarboxylate
SMILESCC(=O)OC(CC(=O)OC(C)C)(CC(=O)OC(C)C)C(=O)OC(C)C
InChIInChI=1S/C17H28O8/c1-10(2)22-14(19)8-17(25-13(7)18,16(21)24-12(5)6)9-15(20)23-11(3)4/h10-12H,8-9H2,1-7H3
InChIKeyUSDPICIEGXFKEJ-UHFFFAOYSA-N
XLogP1.92
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.40
LogP ≤ 51.92
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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Frequently Asked Questions

What is the IUPAC name of tripropan-2-yl 2-acetyloxypropane-1,2,3-tricarboxylate?
The IUPAC name of tripropan-2-yl 2-acetyloxypropane-1,2,3-tricarboxylate (CID 3023502) is tripropan-2-yl 2-acetyloxypropane-1,2,3-tricarboxylate.
What is the SMILES notation for tripropan-2-yl 2-acetyloxypropane-1,2,3-tricarboxylate?
The canonical SMILES for tripropan-2-yl 2-acetyloxypropane-1,2,3-tricarboxylate is CC(=O)OC(CC(=O)OC(C)C)(CC(=O)OC(C)C)C(=O)OC(C)C.
What is the InChIKey of tripropan-2-yl 2-acetyloxypropane-1,2,3-tricarboxylate?
The InChIKey is USDPICIEGXFKEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O8/c1-10(2)22-14(19)8-17(25-13(7)18,16(21)24-12(5)6)9-15(20)23-11(3)4/h10-12H,8-9H2,1-7H3.
What are the key properties of tripropan-2-yl 2-acetyloxypropane-1,2,3-tricarboxylate?
tripropan-2-yl 2-acetyloxypropane-1,2,3-tricarboxylate has a molecular weight of 360.40 g/mol, XLogP of 1.92, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tripropan-2-yl 2-acetyloxypropane-1,2,3-tricarboxylate is sourced from PubChem (CID 3023502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).