trioctyl 1,1,2-trihydroxypropane-1,2,3-tricarboxylate

C30H56O9 — CID 87505764

IUPACtrioctyl 1,1,2-trihydroxypropane-1,2,3-tricarboxylate
SMILESCCCCCCCCOC(=O)CC(O)(C(=O)OCCCCCCCC)C(O)(O)C(=O)OCCCCCCCC
InChIInChI=1S/C30H56O9/c1-4-7-10-13-16-19-22-37-26(31)25-29(34,27(32)38-23-20-17-14-11-8-5-2)30(35,36)28(33)39-24-21-18-15-12-9-6-3/h34-36H,4-25H2,1-3H3
InChIKeyABQISLAESTYMIS-UHFFFAOYSA-N
MW560.77 g/mol
LogP5.50
Rot. Bonds26

About trioctyl 1,1,2-trihydroxypropane-1,2,3-tricarboxylate

trioctyl 1,1,2-trihydroxypropane-1,2,3-tricarboxylate (PubChem CID 87505764) has the molecular formula C30H56O9 and a molecular weight of 560.77 g/mol. Its IUPAC name is trioctyl 1,1,2-trihydroxypropane-1,2,3-tricarboxylate.

Molecular Properties

Compound Nametrioctyl 1,1,2-trihydroxypropane-1,2,3-tricarboxylate
PubChem CID87505764
Molecular FormulaC30H56O9
Molecular Weight560.77 g/mol
Exact Mass560.39
IUPAC Nametrioctyl 1,1,2-trihydroxypropane-1,2,3-tricarboxylate
SMILESCCCCCCCCOC(=O)CC(O)(C(=O)OCCCCCCCC)C(O)(O)C(=O)OCCCCCCCC
InChIInChI=1S/C30H56O9/c1-4-7-10-13-16-19-22-37-26(31)25-29(34,27(32)38-23-20-17-14-11-8-5-2)30(35,36)28(33)39-24-21-18-15-12-9-6-3/h34-36H,4-25H2,1-3H3
InChIKeyABQISLAESTYMIS-UHFFFAOYSA-N
XLogP5.50
TPSA139.59 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds26
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.77
LogP ≤ 55.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

triundecyl 2-hydroxypropane-1,2,3-tricarboxylate
CID 121388150
2-O-butyl 1-O,3-O-diheptyl 2-hydroxypropane-1,2,3-tricarboxylate
CID 126563397
tris(4-tridecanoyloxybutyl) 2-hydroxypropane-1,2,3-tricarboxylate
CID 176560982
2-(2-butoxy-2-oxoethyl)-4-decoxy-2-hydroxy-4-oxobutanoic acid
CID 150169432
tributyl 2-hydroxypropane-1,2,3-tricarboxylate;hydrate
CID 141282319
pentyl 3-amino-3-methylbutanoate
CID 64701395
2-(2-decoxy-2-oxoethyl)-2-hydroxy-4-oxo-4-propoxybutanoic acid
CID 151183118
1-O-butyl 2-O,3-O-dihexyl 2-hexoxypropane-1,2,3-tricarboxylate
CID 175220930
2-(2-hexacosoxy-2-oxoethyl)-2-hydroxybutanedioic acid
CID 175138993
2-hydroxy-2-(2-oxo-2-tetracosoxyethyl)butanedioic acid
CID 175141883
tributyl 2-pentoxypropane-1,2,3-tricarboxylate
CID 87499895
potassium;hydride;2-hydroxy-2-(2-oxo-2-tetracosoxyethyl)butanedioic acid
CID 175141882

Frequently Asked Questions

What is the IUPAC name of trioctyl 1,1,2-trihydroxypropane-1,2,3-tricarboxylate?
The IUPAC name of trioctyl 1,1,2-trihydroxypropane-1,2,3-tricarboxylate (CID 87505764) is trioctyl 1,1,2-trihydroxypropane-1,2,3-tricarboxylate.
What is the SMILES notation for trioctyl 1,1,2-trihydroxypropane-1,2,3-tricarboxylate?
The canonical SMILES for trioctyl 1,1,2-trihydroxypropane-1,2,3-tricarboxylate is CCCCCCCCOC(=O)CC(O)(C(=O)OCCCCCCCC)C(O)(O)C(=O)OCCCCCCCC.
What is the InChIKey of trioctyl 1,1,2-trihydroxypropane-1,2,3-tricarboxylate?
The InChIKey is ABQISLAESTYMIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H56O9/c1-4-7-10-13-16-19-22-37-26(31)25-29(34,27(32)38-23-20-17-14-11-8-5-2)30(35,36)28(33)39-24-21-18-15-12-9-6-3/h34-36H,4-25H2,1-3H3.
What are the key properties of trioctyl 1,1,2-trihydroxypropane-1,2,3-tricarboxylate?
trioctyl 1,1,2-trihydroxypropane-1,2,3-tricarboxylate has a molecular weight of 560.77 g/mol, XLogP of 5.50, 26 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for trioctyl 1,1,2-trihydroxypropane-1,2,3-tricarboxylate is sourced from PubChem (CID 87505764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).