trioctyl 2-hydroxy-4-oxopentane-1,2,3-tricarboxylate

C32H58O8 — CID 22287942

IUPACtrioctyl 2-hydroxy-4-oxopentane-1,2,3-tricarboxylate
SMILESCCCCCCCCOC(=O)CC(O)(C(=O)OCCCCCCCC)C(C(C)=O)C(=O)OCCCCCCCC
InChIInChI=1S/C32H58O8/c1-5-8-11-14-17-20-23-38-28(34)26-32(37,31(36)40-25-22-19-16-13-10-7-3)29(27(4)33)30(35)39-24-21-18-15-12-9-6-2/h29,37H,5-26H2,1-4H3
InChIKeyLNYCJZRLMAMTQW-UHFFFAOYSA-N
MW570.81 g/mol
LogP7.02
Rot. Bonds27

About trioctyl 2-hydroxy-4-oxopentane-1,2,3-tricarboxylate

trioctyl 2-hydroxy-4-oxopentane-1,2,3-tricarboxylate (PubChem CID 22287942) has the molecular formula C32H58O8 and a molecular weight of 570.81 g/mol. Its IUPAC name is trioctyl 2-hydroxy-4-oxopentane-1,2,3-tricarboxylate.

Molecular Properties

Compound Nametrioctyl 2-hydroxy-4-oxopentane-1,2,3-tricarboxylate
PubChem CID22287942
Molecular FormulaC32H58O8
Molecular Weight570.81 g/mol
Exact Mass570.41
IUPAC Nametrioctyl 2-hydroxy-4-oxopentane-1,2,3-tricarboxylate
SMILESCCCCCCCCOC(=O)CC(O)(C(=O)OCCCCCCCC)C(C(C)=O)C(=O)OCCCCCCCC
InChIInChI=1S/C32H58O8/c1-5-8-11-14-17-20-23-38-28(34)26-32(37,31(36)40-25-22-19-16-13-10-7-3)29(27(4)33)30(35)39-24-21-18-15-12-9-6-2/h29,37H,5-26H2,1-4H3
InChIKeyLNYCJZRLMAMTQW-UHFFFAOYSA-N
XLogP7.02
TPSA116.20 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds27
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.81
LogP ≤ 57.02
H-Bond Donors ≤ 51
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'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

tributyl 2-hydroxy-4-oxopentane-1,2,3-tricarboxylate
CID 10222764
2-(2-decoxy-2-oxoethyl)-2-hydroxy-3-octoxycarbonyl-4-oxopentanoic acid
CID 87917391
tributyl 2-hydroxy-4-oxoheptadecane-1,2,3-tricarboxylate
CID 141498959
tributyl 2-hydroxy-4-oxotricosane-1,2,3-tricarboxylate
CID 141498942
triicosyl 2-hydroxy-4-morpholin-4-yl-4-oxobutane-1,2,3-tricarboxylate
CID 176655589
tributyl 2-hydroxynonane-1,2,3-tricarboxylate
CID 155672498
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
3-O-butanoyl 1-O,2-O-dihexyl 2-hydroxynonane-1,2,3-tricarboxylate
CID 10128480
trioctyl 1,1,2-trihydroxypropane-1,2,3-tricarboxylate
CID 87505764
tris(4-tridecanoyloxybutyl) 2-hydroxypropane-1,2,3-tricarboxylate
CID 176560982
tris(2-methylpropyl) 2-hydroxy-4-oxopentane-1,2,3-tricarboxylate
CID 22114518

Frequently Asked Questions

What is the IUPAC name of trioctyl 2-hydroxy-4-oxopentane-1,2,3-tricarboxylate?
The IUPAC name of trioctyl 2-hydroxy-4-oxopentane-1,2,3-tricarboxylate (CID 22287942) is trioctyl 2-hydroxy-4-oxopentane-1,2,3-tricarboxylate.
What is the SMILES notation for trioctyl 2-hydroxy-4-oxopentane-1,2,3-tricarboxylate?
The canonical SMILES for trioctyl 2-hydroxy-4-oxopentane-1,2,3-tricarboxylate is CCCCCCCCOC(=O)CC(O)(C(=O)OCCCCCCCC)C(C(C)=O)C(=O)OCCCCCCCC.
What is the InChIKey of trioctyl 2-hydroxy-4-oxopentane-1,2,3-tricarboxylate?
The InChIKey is LNYCJZRLMAMTQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H58O8/c1-5-8-11-14-17-20-23-38-28(34)26-32(37,31(36)40-25-22-19-16-13-10-7-3)29(27(4)33)30(35)39-24-21-18-15-12-9-6-2/h29,37H,5-26H2,1-4H3.
What are the key properties of trioctyl 2-hydroxy-4-oxopentane-1,2,3-tricarboxylate?
trioctyl 2-hydroxy-4-oxopentane-1,2,3-tricarboxylate has a molecular weight of 570.81 g/mol, XLogP of 7.02, 27 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for trioctyl 2-hydroxy-4-oxopentane-1,2,3-tricarboxylate is sourced from PubChem (CID 22287942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).