tripropyl 2-propanoyloxypropane-1,2,3-tricarboxylate

C18H30O8 — CID 14718311

IUPACtripropyl 2-propanoyloxypropane-1,2,3-tricarboxylate
SMILESCCCOC(=O)CC(CC(=O)OCCC)(OC(=O)CC)C(=O)OCCC
InChIInChI=1S/C18H30O8/c1-5-9-23-15(20)12-18(26-14(19)8-4,17(22)25-11-7-3)13-16(21)24-10-6-2/h5-13H2,1-4H3
InChIKeyOTQAYLDUHJNXLK-UHFFFAOYSA-N
MW374.43 g/mol
LogP2.32
Rot. Bonds13

About tripropyl 2-propanoyloxypropane-1,2,3-tricarboxylate

tripropyl 2-propanoyloxypropane-1,2,3-tricarboxylate (PubChem CID 14718311) has the molecular formula C18H30O8 and a molecular weight of 374.43 g/mol. Its IUPAC name is tripropyl 2-propanoyloxypropane-1,2,3-tricarboxylate.

Molecular Properties

Compound Nametripropyl 2-propanoyloxypropane-1,2,3-tricarboxylate
PubChem CID14718311
Molecular FormulaC18H30O8
Molecular Weight374.43 g/mol
Exact Mass374.19
IUPAC Nametripropyl 2-propanoyloxypropane-1,2,3-tricarboxylate
SMILESCCCOC(=O)CC(CC(=O)OCCC)(OC(=O)CC)C(=O)OCCC
InChIInChI=1S/C18H30O8/c1-5-9-23-15(20)12-18(26-14(19)8-4,17(22)25-11-7-3)13-16(21)24-10-6-2/h5-13H2,1-4H3
InChIKeyOTQAYLDUHJNXLK-UHFFFAOYSA-N
XLogP2.32
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.43
LogP ≤ 52.32
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 tripropyl 2-propanoyloxypropane-1,2,3-tricarboxylate?
The IUPAC name of tripropyl 2-propanoyloxypropane-1,2,3-tricarboxylate (CID 14718311) is tripropyl 2-propanoyloxypropane-1,2,3-tricarboxylate.
What is the SMILES notation for tripropyl 2-propanoyloxypropane-1,2,3-tricarboxylate?
The canonical SMILES for tripropyl 2-propanoyloxypropane-1,2,3-tricarboxylate is CCCOC(=O)CC(CC(=O)OCCC)(OC(=O)CC)C(=O)OCCC.
What is the InChIKey of tripropyl 2-propanoyloxypropane-1,2,3-tricarboxylate?
The InChIKey is OTQAYLDUHJNXLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O8/c1-5-9-23-15(20)12-18(26-14(19)8-4,17(22)25-11-7-3)13-16(21)24-10-6-2/h5-13H2,1-4H3.
What are the key properties of tripropyl 2-propanoyloxypropane-1,2,3-tricarboxylate?
tripropyl 2-propanoyloxypropane-1,2,3-tricarboxylate has a molecular weight of 374.43 g/mol, XLogP of 2.32, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tripropyl 2-propanoyloxypropane-1,2,3-tricarboxylate is sourced from PubChem (CID 14718311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).