tripentyl 2-pentanoyloxypropane-1,2,3-tricarboxylate

C26H46O8 — CID 174662362

IUPACtripentyl 2-pentanoyloxypropane-1,2,3-tricarboxylate
SMILESCCCCCOC(=O)CC(CC(=O)OCCCCC)(OC(=O)CCCC)C(=O)OCCCCC
InChIInChI=1S/C26H46O8/c1-5-9-13-17-31-23(28)20-26(34-22(27)16-12-8-4,25(30)33-19-15-11-7-3)21-24(29)32-18-14-10-6-2/h5-21H2,1-4H3
InChIKeyVEUDPULZVWPLBH-UHFFFAOYSA-N
MW486.65 g/mol
LogP5.44
Rot. Bonds21

About tripentyl 2-pentanoyloxypropane-1,2,3-tricarboxylate

tripentyl 2-pentanoyloxypropane-1,2,3-tricarboxylate (PubChem CID 174662362) has the molecular formula C26H46O8 and a molecular weight of 486.65 g/mol. Its IUPAC name is tripentyl 2-pentanoyloxypropane-1,2,3-tricarboxylate.

Molecular Properties

Compound Nametripentyl 2-pentanoyloxypropane-1,2,3-tricarboxylate
PubChem CID174662362
Molecular FormulaC26H46O8
Molecular Weight486.65 g/mol
Exact Mass486.32
IUPAC Nametripentyl 2-pentanoyloxypropane-1,2,3-tricarboxylate
SMILESCCCCCOC(=O)CC(CC(=O)OCCCCC)(OC(=O)CCCC)C(=O)OCCCCC
InChIInChI=1S/C26H46O8/c1-5-9-13-17-31-23(28)20-26(34-22(27)16-12-8-4,25(30)33-19-15-11-7-3)21-24(29)32-18-14-10-6-2/h5-21H2,1-4H3
InChIKeyVEUDPULZVWPLBH-UHFFFAOYSA-N
XLogP5.44
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds21
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.65
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

triethyl 2-dodecanoyloxypropane-1,2,3-tricarboxylate
CID 175187054
1-O-ethyl 2-O,3-O-dioctyl 2-(4-pyrrolidin-1-ylbutanoyloxy)propane-1,2,3-tricarboxylate
CID 176560903
tributyl 2-pentoxypropane-1,2,3-tricarboxylate
CID 87499895
tris(15-methylhexadecyl) 2-butanoyloxypropane-1,2,3-tricarboxylate
CID 121388126
3-acetyloxy-5-octoxy-3-octoxycarbonyl-5-oxopentanoic acid
CID 139749144
1-O-butyl 2-O,3-O-dihexyl 2-hexoxypropane-1,2,3-tricarboxylate
CID 175220930
10-(3-hexoxycarbonylpentan-3-yloxy)-10-oxodecanoic acid
CID 174782007
1-O,2-O-dibutyl 3-O-hexanoyl 2-butoxypropane-1,2,3-tricarboxylate
CID 175117051
1-O-butanoyl 2-O,3-O-dihexyl 2-hexoxypropane-1,2,3-tricarboxylate
CID 87290635
nonyl pentanoate
CID 568602
tris(4-tridecanoyloxybutyl) 2-hydroxypropane-1,2,3-tricarboxylate
CID 176560982
tributyl 2-(2-phenylacetyl)oxypropane-1,2,3-tricarboxylate
CID 175186210

Frequently Asked Questions

What is the IUPAC name of tripentyl 2-pentanoyloxypropane-1,2,3-tricarboxylate?
The IUPAC name of tripentyl 2-pentanoyloxypropane-1,2,3-tricarboxylate (CID 174662362) is tripentyl 2-pentanoyloxypropane-1,2,3-tricarboxylate.
What is the SMILES notation for tripentyl 2-pentanoyloxypropane-1,2,3-tricarboxylate?
The canonical SMILES for tripentyl 2-pentanoyloxypropane-1,2,3-tricarboxylate is CCCCCOC(=O)CC(CC(=O)OCCCCC)(OC(=O)CCCC)C(=O)OCCCCC.
What is the InChIKey of tripentyl 2-pentanoyloxypropane-1,2,3-tricarboxylate?
The InChIKey is VEUDPULZVWPLBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H46O8/c1-5-9-13-17-31-23(28)20-26(34-22(27)16-12-8-4,25(30)33-19-15-11-7-3)21-24(29)32-18-14-10-6-2/h5-21H2,1-4H3.
What are the key properties of tripentyl 2-pentanoyloxypropane-1,2,3-tricarboxylate?
tripentyl 2-pentanoyloxypropane-1,2,3-tricarboxylate has a molecular weight of 486.65 g/mol, XLogP of 5.44, 21 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tripentyl 2-pentanoyloxypropane-1,2,3-tricarboxylate is sourced from PubChem (CID 174662362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).